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Name |
6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy-
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Molecular Formula | C14H10O6 | |
IUPAC Name* |
2,7,9-trihydroxy-3-methoxybenzo[c]chromen-6-one
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SMILES |
COC1=C(C=C2C(=C1)OC(=O)C3=C2C=C(C=C3O)O)O
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InChI |
InChI=1S/C14H10O6/c1-19-12-5-11-7(4-9(12)16)8-2-6(15)3-10(17)13(8)14(18)20-11/h2-5,15-17H,1H3
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InChIKey |
MNZMYRWBLLZQGW-UHFFFAOYSA-N
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Synonyms |
Altenuisol; 42719-66-4; 6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy-; DTXSID80195403
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CAS | 42719-66-4 | |
PubChem CID | 5748636 | |
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 | |
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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: | 274.22 | ALogp: | 2.5 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.466 |
Caco-2 Permeability: | -5.006 | MDCK Permeability: | 0.00000738 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.973 |
Human Intestinal Absorption (HIA): | 0.068 | 20% Bioavailability (F20%): | 0.334 |
30% Bioavailability (F30%): | 0.997 |
Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 92.91% |
Volume Distribution (VD): | 0.682 | Fu: | 11.89% |
CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.922 |
CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.06 |
CYP2C9-inhibitor: | 0.437 | CYP2C9-substrate: | 0.919 |
CYP2D6-inhibitor: | 0.563 | CYP2D6-substrate: | 0.623 |
CYP3A4-inhibitor: | 0.36 | CYP3A4-substrate: | 0.089 |
Clearance (CL): | 10.305 | Half-life (T1/2): | 0.847 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.149 |
Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.376 |
Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.925 |
Skin Sensitization: | 0.936 | Carcinogencity: | 0.028 |
Eye Corrosion: | 0.081 | Eye Irritation: | 0.945 |
Respiratory Toxicity: | 0.188 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005361 | ![]() |
1.000 | D07MGA | ![]() |
0.450 | ||
ENC004389 | ![]() |
0.754 | D04AIT | ![]() |
0.449 | ||
ENC002609 | ![]() |
0.719 | D0K8KX | ![]() |
0.420 | ||
ENC005360 | ![]() |
0.719 | D06GCK | ![]() |
0.363 | ||
ENC003509 | ![]() |
0.623 | D0AZ8C | ![]() |
0.330 | ||
ENC001652 | ![]() |
0.621 | D07EXH | ![]() |
0.274 | ||
ENC004844 | ![]() |
0.580 | D0E9CD | ![]() |
0.269 | ||
ENC003471 | ![]() |
0.580 | D02TJS | ![]() |
0.260 | ||
ENC005808 | ![]() |
0.571 | D0G4KG | ![]() |
0.256 | ||
ENC005191 | ![]() |
0.571 | D0G5UB | ![]() |
0.250 |