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Name |
(3,4)-trans-4-hydroxymellein
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Molecular Formula | C10H10O4 | |
IUPAC Name* |
4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
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SMILES |
CC1OC(=O)c2c(O)cccc2C1O
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InChI |
InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3
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InChIKey |
STSOHAOGZMLWFR-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 194.19 | ALogp: | 1.0 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.613 |
Caco-2 Permeability: | -4.786 | MDCK Permeability: | 0.00001320 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.275 |
Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 70.27% |
Volume Distribution (VD): | 0.833 | Fu: | 30.98% |
CYP1A2-inhibitor: | 0.69 | CYP1A2-substrate: | 0.801 |
CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.367 |
CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.777 |
CYP2D6-inhibitor: | 0.417 | CYP2D6-substrate: | 0.534 |
CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.193 |
Clearance (CL): | 9.18 | Half-life (T1/2): | 0.742 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.084 |
Drug-inuced Liver Injury (DILI): | 0.672 | AMES Toxicity: | 0.069 |
Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.11 | Carcinogencity: | 0.22 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.543 |
Respiratory Toxicity: | 0.177 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D0S0LZ | 0.284 | ||||||
D07HBX | 0.275 | ||||||
D07MGA | 0.253 | ||||||
D0H1AR | 0.245 | ||||||
D01WJL | 0.241 | ||||||
D0C4YC | 0.241 | ||||||
D0WE3O | 0.241 | ||||||
D0J2NK | 0.240 | ||||||
D0E9CD | 0.236 | ||||||
D02NSF | 0.235 |