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Rotenone
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Rotenoid
| Canonical Smiles | COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C |
|---|---|
| InChI | InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 |
| InChIKey | JUVIOZPCNVVQFO-HBGVWJBISA-N |
| Formula | C23H22O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 394.42 |
| Rotatable Bonds | 3 |
| TPSA | 63.22 |
| LogP | 3.7 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.35 |
| Exact Mass | 394.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Millettia dura | Leguminosae/Fabaceae | Plantae | 62119 |
| 2 | Derris trifoliata | Leguminosae/Fabaceae | Plantae | 185716 |
| 3 | Derris trifoliata | Leguminosae/Fabaceae | Plantae | 185716 |
| 4 | Derris trifoliata | Leguminosae/Fabaceae | Plantae | 185716 |
| 5 | Derris trifoliata | Leguminosae/Fabaceae | Plantae | 185716 |
| 6 | Tephrosia villosa | Leguminosae/Fabaceae | Plantae | 62125 |
| 7 | Tephrosia vogelii | Leguminosae/Fabaceae | Plantae | 1157238 |
| 8 | Neorautanenia mitis | Leguminosae/Fabaceae | Plantae | 167620 |
Showing of synonyms
Rotenone
83-79-4
Derris
Noxfire
Rotenox
Prentox
Tubotoxin
Pb-nox
Caswell No. 725
Foliafume E.C.
CCRIS 895
Rotenone [BSI:ISO]
HSDB 1762
Rotacide E.C.
EPA Pesticide Chemical Code 071003
AI3-00133
NSC26258
EINECS 201-501-9
NSC 26258
Derris, JMAF
UNII-03L9OT429T
DTXSID6021248
CHEBI:28201
03L9OT429T
ROTENONE [HSDB]
ROTENONE [ISO]
ROTENONE [MI]
NSC-26258
ROTENONE [MART.]
(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one
ROTENONE [GREEN BOOK]
DTXCID901248
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-alpha-isopropenyl-8,9-dimethoxy-
(12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano[3,4-b]furano [2,3-h]chroman-6-one
(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one
(2R-(2alpha,6aalpha,12aalpha))-1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)(1)benzopyrano(3,4-b)furo(2,3-h)benzopyran-6(6aH)-one
1,2,12,12aalpha-Tetrahydro-2a-isopropenyl-8,9-dimethoxy(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one
Green cross warble
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6aalpha,12aalpha))-
(2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno(3,4-b)furo(2,3-h)chromen-6-one
(2R-(6aalpha,12aalpha)-1,2-Dihydro-2-isopropenyl-8,9-dimethoxychromano(3,4-b)furo(2,3-h)chroman-6-on
[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one
Rotacide
ROTENONE (MART.)
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)-
(2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo[2,3-h]chromen-6-one
[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)-
Foliafume
Nusyn
(2R,6AS,12AS)-1,2,12,12A-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE
Cuberol
Derri
Sinid
ChemFish
ChemMite
Derris powder
FishTox
DriKil
Cibe Extract
ProNox fish
Fish Tox
PBNox
Rotenone commercial
(1) BENZOPYRANO(3,4-b)FURO(2,3-h)(1)BENZOPYRAN-6(6aH)-ONE, 1, 2, 12, 12a-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R,6aS,12aS)-
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aalphaH)-one, 1,2,12,12aalpha-tetrahydro-2alpha-isopropenyl-8,9-dimethoxy-
(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE, 1,2,12,12A-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R-(2ALPHA,6AALPHA,12A.ALPHA)).-
(12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano(3,4-b)furano (2,3-h)chroman-6-one
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno(3,4-b)furo(2,3-h)chromen-6(6aH)-one
(2R-(2alpha,6aalpha,12aalpha))-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)(1)benzopyrano(3,4-b)furo(2,3-H)(1)benzopyran-6(6aH)-one
[1] BENZOPYRANO[3,4-b]FURO[2,3-h][1]BENZOPYRAN-6(6aH)-ONE, 1, 2, 12, 12a-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R,6aS,12aS)-
[1]BENZOPYRANO[3,4-B]FURO[2,3-H][1]BENZOPYRAN-6(6AALPHAH)-ONE, 1,2,12,12AALPHA-TETRAHYDRO-2ALPHA-ISOPROPENYL-8,9-DIMETHOXY-
[1]BENZOPYRANO[3,4-B]FURO[2,3-H][1]BENZOPYRAN-6(6AH)-ONE, 1,2,12,12A-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, [2R-(2ALPHA,6AALPHA,12A.ALPHA]).-
[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2alpha,6aalpha,12aalpha)]-
1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methyl-ethenyl)-(1)benzopyrano (3,4-b)furo(2,3-h)(1) benzopyran-6(6aH)-one
1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methyl-ethenyl)-[1]benzopyrano [3,4-b]furo[2,3-h][1] benzopyran-6(6aH)-one
1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one
TUBOTOXINE
Rotenone (ACGIH:OSHA)
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6a.alpha.H)-one, 1,2,12,12a.alpha.-tetrahydro-2.alpha.-isopropenyl-8,9-dimethoxy-
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-isopropenyl-8,9-dimethoxy-
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-,(2R,6aS,12aS)-
(2R,2.alpha.,6a.alpha.,12a.alpha.)-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one
[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6a.alpha.H)-one, 1,2,12,12a.alpha.-tetrahydro-2.alpha.-isopropenyl-8,9-dimethoxy-
2-Isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-H]chromen-6(6ah)-one, (6R,-(6a.alpha.,12a.alpha.)-
USEPA/OPP Pesticide Code: 071003
HYDRO-2-ALPHA-ISOPROPENYL-8,9-DIMETHOXY-
1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-
1,2,12,12AALPHA-TETRAHYDRO-2A-ISOPROPENYL-8,9-DIMETHOXY
(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE, 1,2,12,12A-TETRA-
(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE, 1,2,12,12A-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R-(2ALPHA,6AALPHA, 12AALPHA))-
(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6ALPHAH)-ONE, 1,2,12,12AALPHA-TETRAHYDRO-2ALPHA-ISOPROPENYL-8,9-DIMETHOXY-
(2R,2alpha,6aalpha,12aalpha)-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)(1)benzopyrano(3,4-b)furo(2,3-H)(1)benzopyran-6(6aH)-one
1,2,12,12A-TETRAHYDRO-2-ALPHA-ISOPROPENYL-8,9-DIMETHOXY(1)BENZOPYRANO-(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE
1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methyl-ethenyl)-benzopyrano furo benzopyran-6(6aH)-one
2-Isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno(3,4-b)furo(2,3-H)chromen-6(6ah)-one, (6R,-(6aalpha,12aalpha)-
Juviozpcnvvqfo-uhfffaoysa-n
Nusynnoxfish
Dactinol
Paraderil
Barbasco
Tubatoxin
(-)-Rotenone
(-)-cis-Rotenone
Derrin
Nicouline
Rotocide
Ronone
Rotenon
Canex
Deril
Liquid Derris
Cube-Pulver
Dri-Kil
Rotessenol
Rotefive
Rotefour
Cubor
Extrax
Haiari
Mexide
Chem-Mite
Cenol garden dust
Curex flea duster
Gerane
Ro-Ko
Synpren
Derris (insecticide)
Rotenox 5EC
5'-beta-Rotenone
Green Cross Warble Powder
Rotenone, dehydro
ENT 133
Rotenone, commercial
NCI-C55210
Rotenona
Derris resins
MLS000738056
CHEMBL429023
5'beta-Rotenone
CUBE
NCGC00017358-05
Nekoe
Rotenona [Spanish]
Protax
MFCD09025614
5'.beta.-Rotenone
CAS-83-79-4
(2R,6aS,12aS)-1,2,6,6a,12,12a- hexahydro-2-isopropenyl-8,9- dimethoxychromeno[3,4-b] furo(2,3-h)chromen-6-one
(2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one
(2R,6aS,12aS)-8,9-Dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
SR-01000076110
Rotenoid
Roteonone
WLN: T G5 D6 B666 CV HO MO POT&TT&J IY1&U1 SO1 TO1
5''beta-rotenone
5'b-Rotenone
Rotocide E.C.
(1)Benzopyrano[3,3-h](1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-iospropenyl-8,9-dimethoxy-
[1]Benzopyrano[3,3-h][1]benzopyran-6(6a.alpha.H)-one, 1,2,12,12a.alpha.-tetrahydro-2.alpha.-isopropenyl-8,9-dimethoxy-
[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2.alpha.,6a.alpha.,12a.alpha.)]-
Prestwick_542
Rotenone (7CI)
Rotenone (Standard)
Rotenone, >=95%
Spectrum_000065
Spectrum2_000457
Spectrum3_000158
Spectrum4_001638
Spectrum5_000455
Lopac0_001112
SCHEMBL42253
BSPBio_001896
Isopropenyl(dimethoxy)[?]one
KBioGR_002075
KBioSS_000465
SPECTRUM200013
DivK1c_000947
SPBio_000534
HMS502P09
HY-B1756R
KBio1_000947
KBio2_000465
KBio2_003033
KBio2_005601
KBio3_001116
Inhibits NADH2 oxidation to NAD
NSC8505
NINDS_000947
HMS3263O06
BCP07278
HY-B1756
NSC-8505
TNP00301
Tox21_110819
Tox21_201904
Tox21_300695
Tox21_501112
BDBM50135527
CCG-39886
HB5398
LMPK12060007
AKOS004910398
Tox21_110819_1
CS-6067
DB11457
FR65511
LP01112
SDCCGMLS-0066415.P001
SDCCGSBI-0051081.P003
IDI1_000947
Rotenone 100 microg/mL in Acetonitrile
NCGC00017358-01
NCGC00017358-02
NCGC00017358-03
NCGC00017358-04
NCGC00017358-06
NCGC00017358-07
NCGC00017358-08
NCGC00017358-09
NCGC00017358-10
NCGC00017358-11
NCGC00017358-14
NCGC00017358-15
NCGC00017358-22
NCGC00094382-01
NCGC00094382-02
NCGC00094382-03
NCGC00094382-04
NCGC00094382-05
NCGC00254603-01
NCGC00259453-01
NCGC00261797-01
(2R,6aS,12aS)-1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one
AC-31290
AS-10183
DA-77540
NCI60_002093
SMR000393729
EU-0101112
NS00007117
R0090
Rotenone, PESTANAL(R), analytical standard
C07593
R 8875
Q412388
SR-01000076110-2
SR-01000076110-5
SR-01000076110-6
BRD-K08316444-001-01-9
BRD-K08316444-001-05-0
(2R-(6aalpha,12aalpha)-1,2-Dihydro-2-isopropenyl-8,9-dimethoxychromano(3,4-b)furo(2,3-h)chroman-6-one
[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-isopropenyl-8,9-dimethoxy-
[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-isopropenyl-8,9-dimethoxy-
[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aalphaH)-one, 1,2,12,12aalpha-tetrahydro-2alpha-isopropenyl-8,9-dimethoxy- (8CI)
[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)- (9CI)
1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 9CI
Tubatoxin 1,2,12,12a,-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]-benzopyran-6(6aH)-one
- Muiva-Mutisya L, Macharia B, et al. (2014). 6α-Hydroxy-α-toxicarol and (+)-tephrodin with antiplasmodial activities from Tephrosia species.. Phytochemistry Letters,2014,10,179-183. [View] [PubMed]
- Yenesew A, Mushibe EK, et al. (2005). 7a-O-methyldeguelol, a modified rotenoid with an open ring-C, from the roots of Derris trifoliata.. Phytochemistry,2005,66(6),653-657. [View] [PubMed]
- Yenesew AB, Twinomuhwezi H, et al. (2009). Antiplasmodial and larvicidal flavonoids from Derris trifoliata.. Bulletin of the Chemical Society of Ethiopia,2009,23(3),409-414. [View] [PubMed]
- Stevenson PC, Kite GC, et al. (2012). Distinct chemotypes of Tephrosia vogelii and implications for their use in pest control and soil enrichment.. Phytochemistry,2012(78),135-146. [View] [PubMed]
- Yenesew A, Derese S, et al. (2003). Effect of rotenoids from the seeds of Millettia dura on larvae of Aedes aegypti.. Pest Management Science,2003,59(10),1159-1161. [View] [PubMed]
- Sakurai Y, Sakurai N, et al. (2006). Rautandiols A and B, pterocarpans and cytotoxic constituents from Neorautanenia mitis.. Journal of Natural Products,2006,69(3),397-399. [View] [PubMed]
- Yenesew A, Kiplagat JT Mushibe EK Derese S, et al. (2005). Rotenoid derivatives from Kenyan Millettia and Derris species as larvicidal agents. Natural products and drug discovery, Proceedings of the 11th NAPRECA Symposium August 9-12, 2005, Hôtel Panorama, Antananarivo, Madagascar. [View] [PubMed]
- Yenesew A1, Kiplagat JT, et al. (2006). Two unusual rotenoid derivatives, 7a-O-methyl-12a-hydroxydeguelol and spiro-13-homo-13-oxaelliptone, from the seeds of Derris trifoliata.. Phytochemistry,2006,67(10):988-991. [View] [PubMed]
Pubchem:
6758
Cas:
83-79-4
Gnps:
CCMSLIB00006560383
Zinc:
ZINC000003860715
Kegg Ligand:
C07593
Chebi:
28201
Nmrshiftdb2:
60066336
Metabolights:
MTBLC28201
Chembl:
CHEMBL429023
Comptox:
DTXSID6021248
Drugbank:
DB11457
Pdb Ligand:
970
Bindingdb:
50135527
CPRiL:
8813
SMILES: C1COc(c12)ccc3c2OC4C(C3=O)c5c(OC4)cccc5
Level: 0
Mol. Weight: 394.42 g/mol
Anti-plasmodial
Cytotoxic
Larvicidal
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.610
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.370
- Plasma Protein Binding
- 84.14
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.230
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.120
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.090
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.880
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -34.950
- Rat (Acute)
- 3.700
- Rat (Chronic Oral)
- 1.820
- Fathead Minnow
- 5.050
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 478.690
- Hydration Free Energy
- -5.040
- Log(D) at pH=7.4
- 3.100
- Log(P)
- 4.08
- Log S
- -5.47
- Log(Vapor Pressure)
- -8.56
- Melting Point
- 177.18
- pKa Acid
- 9.02
- pKa Basic
- 3.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.9579 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.9579 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8983 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8983 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.8944 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.8944 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.8900 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.8900 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8674 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8674 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.8625 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.8625 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.8529 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.8529 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 3 | 0.8354 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 3 | 0.8354 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.8204 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.8204 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.8139 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.8139 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.8074 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.8074 |
| Beta-elicitin cinnamomin | P15569 | ELIB_PHYCI | Phytophthora cinnamomi | 3 | 0.7976 |
| Beta-elicitin cinnamomin | P15569 | ELIB_PHYCI | Phytophthora cinnamomi | 3 | 0.7976 |
| Mitogen-activated protein kinase 8 | P45983 | MK08_HUMAN | Homo sapiens | 3 | 0.7832 |
| Mitogen-activated protein kinase 8 | P45983 | MK08_HUMAN | Homo sapiens | 3 | 0.7832 |
| Activin receptor type-1 | Q04771 | ACVR1_HUMAN | Homo sapiens | 3 | 0.7777 |
| Activin receptor type-1 | Q04771 | ACVR1_HUMAN | Homo sapiens | 3 | 0.7777 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7771 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7771 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7724 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7724 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.7696 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.7696 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7662 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7662 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7643 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7643 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7616 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7616 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 3 | 0.7592 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 3 | 0.7592 |
| Vitamin D3 dihydroxylase | P18326 | CPXE_STRGO | Streptomyces griseolus | 3 | 0.7583 |
| Vitamin D3 dihydroxylase | P18326 | CPXE_STRGO | Streptomyces griseolus | 3 | 0.7583 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7575 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7575 |
| Isoflavone-7-O-methyltransferase 8 | O24529 | 7OMT8_MEDSA | Medicago sativa | 4 | 0.7548 |
| Isoflavone-7-O-methyltransferase 8 | O24529 | 7OMT8_MEDSA | Medicago sativa | 4 | 0.7548 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7542 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7542 |
| Sulfotransferase 1E1 | P49888 | ST1E1_HUMAN | Homo sapiens | 3 | 0.7491 |
| Sulfotransferase 1E1 | P49888 | ST1E1_HUMAN | Homo sapiens | 3 | 0.7491 |
| Nodulin-13 | P93330 | NOD13_MEDTR | Medicago truncatula | 3 | 0.7398 |
| Nodulin-13 | P93330 | NOD13_MEDTR | Medicago truncatula | 3 | 0.7398 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 2 | 0.7361 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 2 | 0.7361 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7284 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7284 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 3 | 0.7240 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 3 | 0.7240 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.7207 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.7207 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7146 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7146 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7144 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7144 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7110 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7110 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 2 | 0.7098 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 2 | 0.7098 |
| Neuropilin-1 | O14786 | NRP1_HUMAN | Homo sapiens | 3 | 0.7062 |
| Neuropilin-1 | O14786 | NRP1_HUMAN | Homo sapiens | 3 | 0.7062 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7062 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7062 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7061 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7061 |
| Serine/threonine-protein kinase 10 | O94804 | STK10_HUMAN | Homo sapiens | 3 | 0.7056 |
| Serine/threonine-protein kinase 10 | O94804 | STK10_HUMAN | Homo sapiens | 3 | 0.7056 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7029 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7029 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7007 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7007 |