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Name |
globosumone C
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Molecular Formula | C13H16O7 | |
IUPAC Name* |
[(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
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SMILES |
CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O
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InChI |
InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1
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InChIKey |
QKZBVIRYEJQQDG-MADCSZMMSA-N
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Synonyms |
globosumone C; CHEBI:68707; CHEMBL507850; 2'-oxo-3'R,4'S-dihydroxypentyl orsellinate; Q27137128; (3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate
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CAS | NA | |
PubChem CID | 44583956 | |
ChEMBL ID | CHEMBL507850 |
Chemical Classification: |
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Molecular Weight: | 284.26 | ALogp: | 0.9 |
HBD: | 4 | HBA: | 7 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 124.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.573 |
Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00000530 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.962 |
Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.299 |
30% Bioavailability (F30%): | 0.043 |
Blood-Brain-Barrier Penetration (BBB): | 0.424 | Plasma Protein Binding (PPB): | 77.86% |
Volume Distribution (VD): | 0.659 | Fu: | 27.12% |
CYP1A2-inhibitor: | 0.486 | CYP1A2-substrate: | 0.09 |
CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.061 |
CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.753 |
CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.218 |
CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.106 |
Clearance (CL): | 14.272 | Half-life (T1/2): | 0.947 |
hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.075 |
Drug-inuced Liver Injury (DILI): | 0.3 | AMES Toxicity: | 0.117 |
Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.019 |
Skin Sensitization: | 0.203 | Carcinogencity: | 0.023 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.231 |
Respiratory Toxicity: | 0.065 |