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Name |
5-Hydroxy-3-acetoxymethyl-2-methyl-7-methoxychromone
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Molecular Formula | C15H16O6 | |
IUPAC Name* |
(2-ethyl-5-hydroxy-7-methoxy-4-oxochromen-3-yl)methylacetate
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SMILES |
CCc1oc2cc(OC)cc(O)c2c(=O)c1COC(C)=O
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InChI |
InChI=1S/C15H16O6/c1-4-12-10(7-20-8(2)16)15(18)14-11(17)5-9(19-3)6-13(14)21-12/h5-6,17H,4,7H2,1-3H3
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InChIKey |
LWQVVOJIXVQGBD-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 292.29 | ALogp: | 2.1 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 86.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.872 |
Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00001730 |
Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.21 |
Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 87.67% |
Volume Distribution (VD): | 0.95 | Fu: | 23.09% |
CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.941 |
CYP2C19-inhibitor: | 0.566 | CYP2C19-substrate: | 0.155 |
CYP2C9-inhibitor: | 0.564 | CYP2C9-substrate: | 0.893 |
CYP2D6-inhibitor: | 0.628 | CYP2D6-substrate: | 0.578 |
CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.23 |
Clearance (CL): | 2.1 | Half-life (T1/2): | 0.854 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.871 |
Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.55 |
Rat Oral Acute Toxicity: | 0.526 | Maximum Recommended Daily Dose: | 0.244 |
Skin Sensitization: | 0.431 | Carcinogencity: | 0.32 |
Eye Corrosion: | 0.024 | Eye Irritation: | 0.129 |
Respiratory Toxicity: | 0.569 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005902 | 0.582 | D06GCK | 0.286 | ||||
ENC002335 | 0.561 | D0Z3DY | 0.283 | ||||
ENC001636 | 0.538 | D0K8KX | 0.258 | ||||
ENC004949 | 0.468 | D05CKR | 0.250 | ||||
ENC003136 | 0.463 | D0G4KG | 0.250 | ||||
ENC001750 | 0.436 | D0G5UB | 0.245 | ||||
ENC002523 | 0.436 | D0O6KE | 0.243 | ||||
ENC005647 | 0.425 | D04UTT | 0.239 | ||||
ENC005167 | 0.420 | D06FVX | 0.238 | ||||
ENC003430 | 0.420 | D04AIT | 0.237 |