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Name |
Deacetylisowortmin B
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Molecular Formula | C24H28O8 | |
IUPAC Name* |
[(3R,6R,7S)-7-acetyloxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
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SMILES |
CC=C[C@H]1CC2=C(CO1)C(=O)[C@@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)OC)O)(C)OC(=O)C
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InChI |
InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3/t16-,20+,24-/m0/s1
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InChIKey |
KZUVIZCYFSYMDK-GANZUKCXSA-N
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Synonyms |
Deacetylisowortmin B
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CAS | NA | |
PubChem CID | 139586347 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 444.5 | ALogp: | 3.1 |
HBD: | 1 | HBA: | 8 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 108.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 32 | QED Weighted: | 0.537 |
Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00004240 |
Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.052 |
Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.078 |
30% Bioavailability (F30%): | 0.974 |
Blood-Brain-Barrier Penetration (BBB): | 0.723 | Plasma Protein Binding (PPB): | 79.69% |
Volume Distribution (VD): | 0.863 | Fu: | 18.39% |
CYP1A2-inhibitor: | 0.321 | CYP1A2-substrate: | 0.55 |
CYP2C19-inhibitor: | 0.47 | CYP2C19-substrate: | 0.343 |
CYP2C9-inhibitor: | 0.605 | CYP2C9-substrate: | 0.204 |
CYP2D6-inhibitor: | 0.335 | CYP2D6-substrate: | 0.138 |
CYP3A4-inhibitor: | 0.912 | CYP3A4-substrate: | 0.354 |
Clearance (CL): | 11.624 | Half-life (T1/2): | 0.306 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.24 |
Drug-inuced Liver Injury (DILI): | 0.826 | AMES Toxicity: | 0.15 |
Rat Oral Acute Toxicity: | 0.657 | Maximum Recommended Daily Dose: | 0.761 |
Skin Sensitization: | 0.107 | Carcinogencity: | 0.869 |
Eye Corrosion: | 0.011 | Eye Irritation: | 0.16 |
Respiratory Toxicity: | 0.938 |