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Name |
globosuxanthone B
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Molecular Formula | C16H16O8 | |
IUPAC Name* |
methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
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SMILES |
CO[C@H]1CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(C(=O)OC)O
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InChI |
InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1
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InChIKey |
DKCFLWCWQILBFZ-DRZCJDIDSA-N
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Synonyms |
globosuxanthone B; CHEBI:68713; Q27137133; 1R*,2R*,8-trihydroxy-3S*-methoxy-1,2,3,4-tetrahydroxanthenone-1-carboxylic acid ester; rel-methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate
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CAS | NA | |
PubChem CID | 71768066 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 336.29 | ALogp: | 0.7 |
HBD: | 3 | HBA: | 8 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 123.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.664 |
Caco-2 Permeability: | -5.119 | MDCK Permeability: | 0.00001160 |
Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.199 |
Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.013 |
30% Bioavailability (F30%): | 0.776 |
Blood-Brain-Barrier Penetration (BBB): | 0.629 | Plasma Protein Binding (PPB): | 71.15% |
Volume Distribution (VD): | 1.059 | Fu: | 33.21% |
CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.962 |
CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.719 |
CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.177 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.188 |
CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.347 |
Clearance (CL): | 3.045 | Half-life (T1/2): | 0.746 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.819 |
Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.785 |
Rat Oral Acute Toxicity: | 0.191 | Maximum Recommended Daily Dose: | 0.02 |
Skin Sensitization: | 0.238 | Carcinogencity: | 0.026 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
Respiratory Toxicity: | 0.038 |