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Name |
Lithocarin A
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Molecular Formula | C26H38O5 | |
IUPAC Name* |
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
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SMILES |
C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C(C)C(/C=C/C=C/CC(C)O)O
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InChI |
InChI=1S/C26H38O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,22,24,27-28H,10,12-13,15H2,1-6H3/b8-7+,11-9+/t17?,18?,19-,22?,24+,26+/m0/s1
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InChIKey |
JRJUFEPZJLDKBP-WMLCCDPLSA-N
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Synonyms |
Lithocarin A
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CAS | NA | |
PubChem CID | 139590729 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 430.6 | ALogp: | 4.4 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 31 | QED Weighted: | 0.339 |
Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00001750 |
Pgp-inhibitor: | 0.759 | Pgp-substrate: | 0.944 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.183 |
Blood-Brain-Barrier Penetration (BBB): | 0.288 | Plasma Protein Binding (PPB): | 85.17% |
Volume Distribution (VD): | 0.596 | Fu: | 8.17% |
CYP1A2-inhibitor: | 0.217 | CYP1A2-substrate: | 0.752 |
CYP2C19-inhibitor: | 0.44 | CYP2C19-substrate: | 0.903 |
CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.976 |
CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.879 |
CYP3A4-inhibitor: | 0.794 | CYP3A4-substrate: | 0.716 |
Clearance (CL): | 4.446 | Half-life (T1/2): | 0.412 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.394 |
Drug-inuced Liver Injury (DILI): | 0.494 | AMES Toxicity: | 0.105 |
Rat Oral Acute Toxicity: | 0.252 | Maximum Recommended Daily Dose: | 0.386 |
Skin Sensitization: | 0.634 | Carcinogencity: | 0.434 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
Respiratory Toxicity: | 0.872 |