5,7'-physcion-fallacinol - Compound Card

5,7'-physcion-fallacinol

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5,7'-physcion-fallacinol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Quinone
Canonical Smiles OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)OC)c1c(OC)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O
InChI InChI=1S/C32H22O11/c1-11-4-13-21(16(34)5-11)31(40)24-18(36)9-20(43-3)25(27(24)29(13)38)26-19(42-2)8-15-23(32(26)41)30(39)22-14(28(15)37)6-12(10-33)7-17(22)35/h4-9,33-36,41H,10H2,1-3H3
InChIKey UZJTZNIVVBAZIB-UHFFFAOYSA-N
Formula C32H22O11
HBA 11
HBD 5
MW 582.52
Rotatable Bonds 4
TPSA 187.89
LogP 3.54
Number Rings 6
Number Aromatic Rings 4
Heavy Atom Count 43
Formal Charge 0
Fraction CSP3 0.12
Exact Mass 582.12
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Senna floribunda Leguminosae/Fabaceae Plantae 2601732
2 Senna septemtrionalis Leguminosae/Fabaceae Plantae 346998

Showing of synonyms

  • Alemayehu G, Woldeyesus B, et al. (1997). (+)-Floribundone 3 from the pods of Senna septemtrionalis.. Bulletin of the Chemical Society of Ethiopia,1997,11(1),25-30. [View] [PubMed]
  • Tsegaye G, Alemayehu G. (2006). Phytochemical investigation on the stem bark of Senna floribunda. M.Sc. Thesis, Addis Ababa University, Ethiopia,2006. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3-c(c4)ccc(c45)C(=O)c6c(C5=O)cccc6

Level: 1

Mol. Weight: 582.52 g/mol

Structure

SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3

Level: 0

Mol. Weight: 582.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.86
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.86
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
9.81

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.07
Plasma Protein Binding
75.14
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
8.0
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.45
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.89
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.58
Micronucleos
Toxic
NR-AhR
Toxic
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
-18408.33
Rat (Acute)
2.58
Rat (Chronic Oral)
4.23
Fathead Minnow
44.87
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
499.72
Hydration Free Energy
-2.93
Log(D) at pH=7.4
3.56
Log(P)
5.73
Log S
-8.17
Log(Vapor Pressure)
-15.06
Melting Point
293.57
pKa Acid
7.93
pKa Basic
0.33
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8581
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8581
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8497
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8497
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8458
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8458
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8330
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8330
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8309
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8309
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8223
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8223
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.8160
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.8160
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8088
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8088
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8003
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8003
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7992
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7992
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7894
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7894
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q4WP27 Q4WP27_ASPFU Aspergillus fumigatus 3 0.7869
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q4WP27 Q4WP27_ASPFU Aspergillus fumigatus 3 0.7869
TetR family transcriptional regulator Q58L87 Q58L87_MYCSM Mycolicibacterium smegmatis 3 0.7864
TetR family transcriptional regulator Q58L87 Q58L87_MYCSM Mycolicibacterium smegmatis 3 0.7864
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7698
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7698
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 4 0.7592
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 4 0.7592
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7401
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7401
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7371
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7371
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7363
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7363
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7350
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7350
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7333
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7333
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7326
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7326
Cell division cycle 7-related protein kinase O00311 CDC7_HUMAN Homo sapiens 4 0.7320
Cell division cycle 7-related protein kinase O00311 CDC7_HUMAN Homo sapiens 4 0.7320
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7308
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7308
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7298
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7298
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7282
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7282
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7222
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7222
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7065
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7065
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7063
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7063
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7060
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7060
Nickel-binding periplasmic protein P33590 NIKA_ECOLI Escherichia coli 2 0.7053
Nickel-binding periplasmic protein P33590 NIKA_ECOLI Escherichia coli 2 0.7053
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7042
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7042
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7017
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7017
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.7016
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.7016
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7006
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7006

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