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Name |
(3,4)-trans-4-hydroxy-5-methylmellein
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Molecular Formula | C11H12O4 | |
IUPAC Name* |
4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
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SMILES |
Cc1ccc(O)c2c1C(O)C(C)OC2=O
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InChI |
InChI=1S/C11H12O4/c1-5-3-4-7(12)9-8(5)10(13)6(2)15-11(9)14/h3-4,6,10,12-13H,1-2H3
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InChIKey |
GFURKEBFQCFPFH-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: | 208.21 | ALogp: | 1.3 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.638 |
Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00000933 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.069 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.065 |
Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 75.98% |
Volume Distribution (VD): | 0.875 | Fu: | 24.20% |
CYP1A2-inhibitor: | 0.36 | CYP1A2-substrate: | 0.649 |
CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.817 |
CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.592 |
CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.376 |
CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.344 |
Clearance (CL): | 3.253 | Half-life (T1/2): | 0.766 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.099 |
Drug-inuced Liver Injury (DILI): | 0.706 | AMES Toxicity: | 0.898 |
Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.04 |
Skin Sensitization: | 0.435 | Carcinogencity: | 0.523 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.797 |
Respiratory Toxicity: | 0.905 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005566 | 1.000 | D02NSF | 0.259 | ||||
ENC005565 | 1.000 | D0R9WP | 0.253 | ||||
ENC003003 | 1.000 | D04JHN | 0.250 | ||||
ENC002796 | 0.652 | D07MGA | 0.247 | ||||
ENC005533 | 0.617 | D0N0OU | 0.245 | ||||
ENC005535 | 0.592 | D0WE3O | 0.235 | ||||
ENC004881 | 0.592 | D0C4YC | 0.232 | ||||
ENC004880 | 0.592 | D06GIP | 0.232 | ||||
ENC005780 | 0.579 | D0H6QU | 0.228 | ||||
ENC002669 | 0.558 | D0Z1WA | 0.228 |