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Name |
Acetylquestinol
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Molecular Formula | C18H14O7 | |
IUPAC Name* |
(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
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SMILES |
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
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InChI |
InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(21)4-9)18(23)16-12(17(11)22)5-10(20)6-14(16)24-2/h3-6,20-21H,7H2,1-2H3
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InChIKey |
FRNSWADJUOTJFG-UHFFFAOYSA-N
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Synonyms |
Acetylquestinol
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CAS | NA | |
PubChem CID | 139590835 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 342.3 | ALogp: | 2.4 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 110.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 25 | QED Weighted: | 0.704 |
Caco-2 Permeability: | -4.965 | MDCK Permeability: | 0.00001670 |
Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.064 |
30% Bioavailability (F30%): | 0.98 |
Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 91.60% |
Volume Distribution (VD): | 0.923 | Fu: | 8.75% |
CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.63 |
CYP2C19-inhibitor: | 0.115 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.583 | CYP2C9-substrate: | 0.459 |
CYP2D6-inhibitor: | 0.433 | CYP2D6-substrate: | 0.199 |
CYP3A4-inhibitor: | 0.744 | CYP3A4-substrate: | 0.166 |
Clearance (CL): | 7.968 | Half-life (T1/2): | 0.634 |
hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.059 |
Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.837 |
Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.692 |
Skin Sensitization: | 0.102 | Carcinogencity: | 0.196 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.856 |
Respiratory Toxicity: | 0.042 |
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