NPs Basic Information
|
Name |
3-O-methylviridicatol
|
| Molecular Formula | C16H13NO3 | |
| IUPAC Name* |
4-(3-hydroxyphenyl)-3-methoxy-1H-quinolin-2-one
|
|
| SMILES |
COc1c(-c2cccc(O)c2)c2ccccc2[nH]c1=O
|
|
| InChI |
InChI=1S/C16H13NO3/c1-20-15-14(10-5-4-6-11(18)9-10)12-7-2-3-8-13(12)17-16(15)19/h2-9,18H,1H3,(H,17,19)
|
|
| InChIKey |
QQJPPMZQEIWSMC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 267.28 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.943 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 95.62% |
| Volume Distribution (VD): | 0.452 | Fu: | 1.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.796 |
| CYP2C19-inhibitor: | 0.753 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.429 | CYP2C9-substrate: | 0.909 |
| CYP2D6-inhibitor: | 0.401 | CYP2D6-substrate: | 0.72 |
| CYP3A4-inhibitor: | 0.76 | CYP3A4-substrate: | 0.212 |
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ADMET: Excretion
| Clearance (CL): | 6.309 | Half-life (T1/2): | 0.809 |
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ADMET: Toxicity
| hERG Blockers: | 0.137 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.401 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.067 |
| Skin Sensitization: | 0.229 | Carcinogencity: | 0.341 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.586 |
| Respiratory Toxicity: | 0.852 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005445 |  |
0.781 | D0R2OA |  |
0.360 | ||
| ENC000858 |  |
0.762 | D09LDR |  |
0.357 | ||
| ENC003571 |  |
0.750 | D04BNP |  |
0.349 | ||
| ENC001109 |  |
0.723 | D0J6WW |  |
0.349 | ||
| ENC003390 |  |
0.676 | D0QV5T |  |
0.345 | ||
| ENC003482 |  |
0.462 | D0W9LX |  |
0.343 | ||
| ENC002926 |  |
0.425 | D07JVL |  |
0.341 | ||
| ENC002858 |  |
0.420 | D0A1PX |  |
0.338 | ||
| ENC004650 |  |
0.417 | D09WKB |  |
0.337 | ||
| ENC002154 |  |
0.416 | D0P3JU |  |
0.337 | ||