Select a section from the left sidebar
Rutin
- Family: Plantae - Rutaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 |
| InChIKey | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| Formula | C27H30O16 |
| HBA | 16 |
| HBD | 10 |
| MW | 610.52 |
| Rotatable Bonds | 6 |
| TPSA | 269.43 |
| LogP | -1.69 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 610.15 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Viburnum tinus | Adoxaceae | Plantae | 237959 |
| 2 | Pistacia atlantica | Anacardiaceae | Plantae | 434234 |
| 3 | Pistacia khinjuk | Anacardiaceae | Plantae | 434236 |
| 4 | Pistacia lentiscus | Anacardiaceae | Plantae | 371726 |
| 5 | Gomphocarpus sinaicus | Apocynaceae | Plantae | 2291033 |
| 6 | Tabebuia argentea | Bignoniaceae | Plantae | 3350745 |
| 7 | Alkanna orientalis | Boraginaceae | Plantae | 543563 |
| 8 | Cleome species | Capparaceae | Plantae | 25782 |
| 9 | Capparis spinosa | Capparaceae | Plantae | 65558 |
| 10 | Anastatica hierochuntica | Cruciferae-Brassicaceea | Plantae | 663965 |
| 11 | Artemisia monosperma | Asteraceae | Plantae | 72348 |
| 12 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 13 | Artemisia monosperma | Asteraceae | Plantae | 72348 |
| 14 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 15 | Chrozophora tinctoria | Euphorbiaceae | Plantae | — |
| 16 | Euphorbia retusa | Euphorbiaceae | Plantae | 1091645 |
| 17 | Cotoneaster orbicularis | Rosaceae | Plantae | 1851000 |
| 18 | Crataegus sinaica | Rosaceae | Plantae | 298646 |
| 19 | Tribulus terrestris | Tribulaceae | Plantae | 210369 |
| 20 | Tribulus pentandrus | Tribulaceae | Plantae | 1965241 |
| 21 | Ammi visnaga | Apiaceae | Plantae | 1053409 |
| 22 | Bupleurum plantagineum | Apiaceae | Plantae | 198849 |
| 23 | Bupleurum fruticosum | Apiaceae | Plantae | 48103 |
| 24 | Juniperus phoenicea | Cupressaceae | Plantae | 61308 |
| 25 | Centaurea incana | Asteraceae | Plantae | 405077 |
| 26 | Centaurea alexandrina | Asteraceae | Plantae | 363412 |
| 27 | Centaurea calcitrapa | Asteraceae | Plantae | 41511 |
| 28 | Centaurea glomerata | Asteraceae | Plantae | 363428 |
| 29 | Conyza dioscoridis | Asteraceae | Plantae | 264977 |
| 30 | Cineraria abyssinica | Asteraceae | Plantae | 189209 |
| 31 | Ficus exasperata | Moraceae | Plantae | 459060 |
| 32 | Ficus sur | Moraceae | Plantae | 100575 |
| 33 | Ficus vallis-choudae | Moraceae | Plantae | 182131 |
| 34 | Ficus variifolia | Moraceae | Plantae | 425835 |
| 35 | Ficus barteri | Moraceae | Plantae | 1191361 |
| 36 | Ficus lingua | Moraceae | Plantae | 309306 |
| 37 | Ficus natalensis | Moraceae | Plantae | 309307 |
| 38 | Ficus sansibarica | Moraceae | Plantae | 309319 |
| 39 | Ficus saussureana | Moraceae | Plantae | 309296 |
| 40 | Moringa oleifera | Moringaceae | Plantae | 3735 |
| 41 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
| 42 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
| 43 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
| 44 | Achyranthes aspera | Amaranthaceae | Plantae | 240005 |
| 45 | Oncoba spinosa | Salicaceae | Plantae | 179733 |
| 46 | Helianthemum sessiliflorum | Cistaceae | Plantae | 2650562 |
| 47 | Manihot esculenta | Euphorbiaceae | Plantae | 3983 |
| 48 | Quercus ilex | Fagaceae | Plantae | 58334 |
| 49 | Melia azedarach | Meliaceae | Plantae | 155640 |
| 50 | Citrus nobilis x Citrus deliciosa | Rutaceae | Plantae | 558547 |
Showing of synonyms
Rutin
153-18-4
Rutoside
Phytomelin
Birutan
Sophorin
Myrticolorin
Eldrin
Globulariacitrin
Ilixanthin
Osyritrin
Paliuroside
Tanrutin
Globularicitrin
Rutabion
Violaquercitrin
Yunxianggan
Rutosido
Rutozyd
Melin
Rutine
3-Rhamnoglucosylquercetin
Birutan Forte
Oxyritin
Rutosidum
Rutinum
Novarrutina
Violaquercetrin
Quercitin 3-rutinoside
Quercetol 3-rhamnoglucoside
C.I. 75730
3,3',4',5,7-Pentahydroxyflavone-3-rutinoside
USAF CF-5
UNII-5G06TVY3R7
5G06TVY3R7
CCRIS 7564
DTXSID3022326
CHEBI:28527
Rutosidum [INN-Latin]
NSC 9220
NSC-9220
Rutosido [INN-Spanish]
EINECS 205-814-1
BRN 0075455
3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone
AI3-19098
DTXCID802326
5-18-05-00519 (Beilstein Handbook Reference)
Rutosidum (INN-Latin)
Rutosido (INN-Spanish)
Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside)
RUTIN (USP-RS)
RUTIN [USP-RS]
Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl
NSC9220
3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL
Not Applicable
Rutin1541
C05CA01
2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-7-one
205-814-1
Quercetin 3-rutinoside
3-Rutinosyl quercetin
Bioflavonoid
Rutinic acid
Quercetin-3-rutinoside
Quercetin 3-O-rutinoside
Rutinion acid
Venoruton
Birutin
Quercetin rhamnoglucosine
Quercetin-3-O-rutinoside
Quercetin-3beta-rutinoside
Quercetin 3-rhamnoglucoside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Rutosid
Rutoside [INN]
Quercetin 3-O-beta-D-rutinoside
4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
CHEMBL226335
Rutoside (INN)
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
NCGC00160628-01
RUT
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS-153-18-4
SMR000112560
Rutin [JAN:NF]
207671-50-9
MFCD00006830
Neoisorutin
Rutinoside, quercetin-3, beta-
Hydroxyethylrutoside
Rutin (Rutoside)
Rutin (Standard)
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside
3,3',4',5,7-Pentahydroxyflavone 3-rutinoside
RUTIN [VANDF]
RUTIN [DSC]
RUTIN [MI]
Rutoside [INN:JAN:NF]
RUTOSIDE [WHO-DD]
Beta-Quercetin-3-rutinoside
BIDD:PXR0020
SCHEMBL23243
4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
MLS000759398
MLS001424098
BIDD:ER0377
DivK1c_000644
MEGxp0_000068
Rutin from Sophora japonica L.
ACon1_000075
Cid_5280805
HMS502A06
HY-N0148R
KBio1_000644
NINDS_000644
3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE
HMS2051B06
3'4'5,7-tetOH-Flavone-3-rut
HY-N0148
Quercetin 3-O-beta-delta-rutinoside
Tox21_111945
Tox21_202602
BDBM50217942
Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D
Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)
S2350
3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside)
AKOS015895432
Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-
Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)
Tox21_111945_1
CCG-100999
CS-5573
DB01698
DS-9708
NC00249
OR29292
IDI1_000644
NCGC00160628-02
NCGC00160628-03
NCGC00160628-12
NCGC00260150-01
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
NS00005273
R0035
C05625
D08499
AB00374708-09
EN300-18388402
Q407857
SR-01000759399
SR-01000759399-5
A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE
BRD-K20482099-001-01-1
BRD-K20482099-001-09-4
BRD-K20482099-001-11-0
Quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]
QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE
RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC]
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
- Arot LO, Williams LA. (1997). A flavonol glycoside from Embelia schimperi leaves.. Phytochemistry,1997,44(7),1397-1398. [View] [PubMed]
- Shahat AA, Ismail SI, et al. (1998). Anti-HIV activity of flavonoids and proanthocyanidins from Crataegus sinaica. Phytomedicine,1998,5(2),133-136. [View] [PubMed]
- Abdallah HM, Almowallad FM, et al. (2015). Anti-inflammatory activity of flavonoids from Chrozophora tinctoria. Phytochemistry Letters,2015,13,74-80. [View]
- Djouossi MG, Tamokou JD, et al. (2015). Antimicrobial and antioxidant flavonoids from the leaves of Oncoba spinosa Forssk. (Salicaceae).. BMC complementary and alternative medicine,2015, 15, 134. [View] [PubMed]
- Ndhlala AR, Ghebrehiwot HM, et al. (2015). Antimicrobial, anthelmintic activities and characterisation of functional phenolic acids of Achyranthes aspera linn.: a medicinal plant used for the treatment of wounds and Ringworm in East Africa.. Frontiers in pharmacology,2015,6,274. [View] [PubMed]
- Benabdelaziz I, Marcourt L, et al. (2017). Antioxidant and antibacterial activities and polyphenolic constituents of Helianthemum sessiliflorum Pers.. Natural product research, 2017, 31(6), 686-690. [View] [PubMed]
- Nasri N, Tlili N, et al. (2011). Chemical compounds from Phoenician juniper berries (Juniperus phoenicea). Natural Product Research,2011,25(18),1733-1742. [View]
- Heneidak S, Grayer RJ, et al. (2006). Flavonoid glycosides from Egyptian species of the tribe Asclepiadeae (Apocynaceae, subfamily Asclepiadoideae). Biochemical Systematics and Ecology,2006,34(7),575-584. [View]
- Saleh NAM, El-Newumy SI, et al. (1985). Flavonoid glycosides of Artemisia monosperma and A. herba-alba.. Phytochemistry,1985,24(1),201-203. [View]
- Saleh NAM, Ahmed AA, et al. (1982). Flavonoid glycosides of Tribulus pentandrus and T. terrestris. Phytochemistry,1982,21(8),1995-2000. [View]
- Akkal S, Benayache F, et al. (1997). Flavonoids from Centaurea incana (Asteraceae). Biochemical Systematics and Ecology,1997,25(4),361-362. [View]
- Saleh NAM, El-Negoumy SI, et al. (1987). Flavonoids of Artemisia judaica, A. monosperma and A. Herba-alba.. Phytochemistry,1987,26(11),3059-3064. [View]
- Sharaf M, El-Ansari MA, et al. (1997). Flavonoids of four Cleome and three Capparis species.. Biochemical Systematics and Ecology,1997,25(2),161-166. [View]
- Bencheraiet R, Kabouche A, et al. (2012). Flavonol 3-O-glycosides from three Algerian Bupleurum species. Records of Natural Products,2012,6(2),171-174. [View]
- Saleh NAM (1985). Flavonol glycosides of Euphorbia retusa and E. sanctae-catharinae. Phytochemistry,1985,24(2),371-372. [View]
- Bencheraiet R, Kherrab H, et al. (2011). Flavonols and antioxidant activity of Ammi visnaga L. (Apiaceae). Records of Natural Products,2011,5(1),52-55. [View]
- Manguro LO, Ugi I, et al. (2004). Further flavonol glycosides of Embelia schimperi leaves.. Bulletin of the Chemical Society of Ethiopia,2004,18(1),51-57. [View] [PubMed]
- Greenham JR, Grayer RJ, et al. (2007). Intra-and interspecific variations in vacuolar flavonoids among Ficus species from the Budongo Forest, Uganda.. Biochemical systematics and ecology,2007,35(2),81-90. [View] [PubMed]
- Nakashima S, Matsuda H, et al. (2010). Melanogenesis inhibitors from the desert plant Anastatica hierochuntica in B16 melanoma cells. Bioorganic and Medicinal Chemistry,2010,18(6),2337-2345. [View] [PubMed]
- DiMeo A, Logendran R, et al. (2024). Navigating the Labyrinth of Pregnancy-Related Coverage for Undocumented Immigrants: An Assessment of Current State and Federal Policies.. American journal of public health, 2024, e1-e10. [View] [PubMed]
- De Abreu B, Temraz A, et al. (2014). Phenolic glycosides from Tabebuia argentea and Catalpa bignonioides. Phytochemistry Letters,2014,7,85-88. [View]
- Manguro LO, Lemmen P. (2007). Phenolics of Moringa oleifera leaves.. Natural Product Research,2007,21(1),56-68. [View] [PubMed]
- Mohamed MA, Marzouk MSA, et al. (2005). Phytochemical constituents and hepatoprotective activity of Viburnum tinus. Phytochemistry,2005,66,2780-2786. [View] [PubMed]
- El-Hawary S.S, Issa M.Y, et al. (2022). Potential of (Citrus nobilis Lour x Citrus deliciosa Tenora) metabolites on COVID-19 virus main protease supported by in silico analysis. Natural product research, 2022, 36(11), 2843-2847. [View] [PubMed]
- Sharaf M, El-Ansari MA, et al. (2000). Quercetin triglycoside from Capparis spinosa. Fitoterapia,2000,71(1),46-49. [View] [PubMed]
- Hadidi L, Babou L, et al. (2017). Quercus ilex L.: How season, plant organ and extraction procedure can influence chemistry and bioactivities. Chemistry & Biodiversity, 2017, 14(1),. [View] [PubMed]
- Sintayehu B, Asres K, et al. (2012). Radical scavenging activities of the leaf extracts and a flavonoid glycoside isolated from Cineraria abyssinica Sch. Bip. Exa. Rich.. Journal of Applied Pharmaceutical Science,2012,2(4),44-49. [View] [PubMed]
- Elshamy A.I, El Gendy A.E.G, et al. (2021). Shoot aqueous extract of Manihot esculenta Crantz (cassava) acts as a protective agent against paracetamol induced liver injury. Natural product research, 2021, 35(22), 4724-4728. [View] [PubMed]
- Ahmed AA, Meek FR, et al. (1987). Sulfated and non-sulfated flavonoids from Pluchea dioscoridis. Journal of Natural Products,1987,50(2),311. [View]
- Ahmed ZF, Rimpler H, et al. (1970). The flavonoid constituents of certain centaurea species grown in Egypt. Phytochemistry,1970,9,1595-1601. [View]
- Mansour RMA, Saleh NAM (1986). The flavonoids of Alkanna orientalis. Journal of Natural Products,1986,49(2),356-356. [View]
- Kawashty SA, Mosharrafa SAM, et al. (2000). The flavonoids of four Pistacia species in Egypt. Biochemical Systematics and Ecology,2000,28(9),915-917. [View] [PubMed]
- Manguro LO, Midiwo JO, et al. (2011). Triterpene saponins of Maesa lanceolata leaves.. Arkivoc,2011,ii,172-198. [View] [PubMed]
- El-Mousallamy AM, Hussein SA, et al. (2000). Unusual phenolic glycosides from Cotoneaster orbicularis. Phytochemistry,2000,53(6),699-704. [View] [PubMed]
Pubchem:
5280805
Cas:
153-18-4
Gnps:
CCMSLIB00011430310
Zinc:
ZINC000004096846
Kegg Ligand:
C05625
Chebi:
28527
Nmrshiftdb2:
60018758
Metabolights:
MTBLC28527
Chembl:
CHEMBL226335
Comptox:
DTXSID3022326
Drugbank:
DB01698
Pdb Ligand:
RUT
Selleck:
Rutin(Rutoside)
CPRiL:
6850
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 610.52 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 610.52 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 610.52 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 610.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 610.52 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 610.52 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 610.52 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 610.52 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 610.52 g/mol
Anti-inflammatory
Anticancer
Antioxidant
Absorption
- Caco-2 (logPapp)
- -6.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.53
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 8.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 67.64
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.75
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.96
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.87
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -13209.48
- Rat (Acute)
- 2.2
- Rat (Chronic Oral)
- 4.45
- Fathead Minnow
- 29.13
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 517.63
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- -0.96
- Log(P)
- -0.1
- Log S
- -4.5
- Log(Vapor Pressure)
- -14.63
- Melting Point
- 212.94
- pKa Acid
- 3.5
- pKa Basic
- 8.17
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional regulator TtgR | Q9AIU0 | TTGR_PSEPT | Pseudomonas putida | 4 | 0.9051 |
| HTH-type transcriptional regulator TtgR | Q9AIU0 | TTGR_PSEPT | Pseudomonas putida | 4 | 0.9051 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.8896 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.8896 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.8854 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.8854 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8845 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8845 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8503 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8503 |
| Tyrosine-protein kinase JAK3 | P52333 | JAK3_HUMAN | Homo sapiens | 3 | 0.8351 |
| Tyrosine-protein kinase JAK3 | P52333 | JAK3_HUMAN | Homo sapiens | 3 | 0.8351 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8345 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8345 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8284 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8284 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8176 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8176 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.8152 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.8152 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7828 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7828 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7731 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7731 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7690 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7690 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7618 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7618 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7612 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7612 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7587 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7587 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 4 | 0.7427 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 4 | 0.7427 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7393 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7393 |
| Secoisolariciresinol dehydrogenase | Q94KL8 | SILD_PODPE | Podophyllum peltatum | 4 | 0.7264 |
| Secoisolariciresinol dehydrogenase | Q94KL8 | SILD_PODPE | Podophyllum peltatum | 4 | 0.7264 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.7234 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.7234 |
| Beta-glucuronidase | P05804 | BGLR_ECOLI | Escherichia coli | 3 | 0.7220 |
| Beta-glucuronidase | P05804 | BGLR_ECOLI | Escherichia coli | 3 | 0.7220 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7193 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7193 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 4 | 0.7146 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 4 | 0.7146 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 4 | 0.7128 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 4 | 0.7128 |
| Alpha amylase | B8CZ54 | B8CZ54_HALOH | Halothermothrix orenii | 3 | 0.7110 |
| Alpha amylase | B8CZ54 | B8CZ54_HALOH | Halothermothrix orenii | 3 | 0.7110 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7056 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7056 |
| CREB-binding protein | Q92793 | CBP_HUMAN | Homo sapiens | 3 | 0.7008 |
| CREB-binding protein | Q92793 | CBP_HUMAN | Homo sapiens | 3 | 0.7008 |