NPs Basic Information
|
Name |
6-hydroxy-3-methoxyviridicatin
|
| Molecular Formula | C16H13NO3 | |
| IUPAC Name* |
6-hydroxy-3-methoxy-4-phenyl-1H-quinolin-2-one
|
|
| SMILES |
COc1c(-c2ccccc2)c2cc(O)ccc2[nH]c1=O
|
|
| InChI |
InChI=1S/C16H13NO3/c1-20-15-14(10-5-3-2-4-6-10)12-9-11(18)7-8-13(12)17-16(15)19/h2-9,18H,1H3,(H,17,19)
|
|
| InChIKey |
ZXMACGSGNRFNQO-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: | -4.953 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 95.82% |
| Volume Distribution (VD): | 0.449 | Fu: | 1.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.756 |
| CYP2C19-inhibitor: | 0.685 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.42 | CYP2C9-substrate: | 0.904 |
| CYP2D6-inhibitor: | 0.426 | CYP2D6-substrate: | 0.599 |
| CYP3A4-inhibitor: | 0.682 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 6.165 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.126 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.668 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.149 |
| Skin Sensitization: | 0.285 | Carcinogencity: | 0.371 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.655 |
| Respiratory Toxicity: | 0.82 |
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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 | ||
| ENC005446 |  |
0.781 | D0R2OA |  |
0.393 | ||
| ENC001109 |  |
0.723 | D09LDR |  |
0.390 | ||
| ENC003390 |  |
0.701 | D04BNP |  |
0.381 | ||
| ENC000858 |  |
0.586 | D0J6WW |  |
0.381 | ||
| ENC003571 |  |
0.577 | D07JVL |  |
0.373 | ||
| ENC003482 |  |
0.500 | D0A1PX |  |
0.372 | ||
| ENC002858 |  |
0.488 | D0P3JU |  |
0.368 | ||
| ENC005037 |  |
0.471 | D0T5WK |  |
0.360 | ||
| ENC002969 |  |
0.432 | D0L6DA |  |
0.352 | ||
| ENC002759 |  |
0.427 | D0J1MI |  |
0.348 | ||