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Name |
griseophenexanthone A
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Molecular Formula | C31H26O11 | |
IUPAC Name* |
1,6-dihydroxy-3-methoxy-8-methyl-4-[[2,4,6-trihydroxy-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)phenyl]methyl]xanthen-9-one
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SMILES |
COc1cc(O)cc(C)c1C(=O)c1c(O)cc(O)c(Cc2c(OC)cc(O)c3c(=O)c4c(C)cc(O)cc4oc23)c1O
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InChI |
InChI=1S/C31H26O11/c1-12-5-14(32)7-22(41-4)24(12)29(38)26-19(35)10-18(34)16(28(26)37)9-17-21(40-3)11-20(36)27-30(39)25-13(2)6-15(33)8-23(25)42-31(17)27/h5-8,10-11,32-37H,9H2,1-4H3
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InChIKey |
VUMKLYOQBMZYKB-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 574.54 | ALogp: | 4.6 |
HBD: | 6 | HBA: | 11 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 187.1 | Aromatic Rings: | 5 |
Heavy Atoms: | 42 | QED Weighted: | 0.117 |
Caco-2 Permeability: | -6.051 | MDCK Permeability: | 0.00000454 |
Pgp-inhibitor: | 0.314 | Pgp-substrate: | 0.074 |
Human Intestinal Absorption (HIA): | 0.844 | 20% Bioavailability (F20%): | 0.32 |
30% Bioavailability (F30%): | 0.996 |
Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 93.65% |
Volume Distribution (VD): | 0.415 | Fu: | 8.89% |
CYP1A2-inhibitor: | 0.458 | CYP1A2-substrate: | 0.956 |
CYP2C19-inhibitor: | 0.166 | CYP2C19-substrate: | 0.048 |
CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.863 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.271 |
CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.104 |
Clearance (CL): | 8.693 | Half-life (T1/2): | 0.675 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.107 |
Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.332 |
Rat Oral Acute Toxicity: | 0.105 | Maximum Recommended Daily Dose: | 0.948 |
Skin Sensitization: | 0.882 | Carcinogencity: | 0.017 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.897 |
Respiratory Toxicity: | 0.043 |