NPs Basic Information
|
Name |
9-Hydroxy-3-methoxyviridicatin
|
| Molecular Formula | C16H13NO3 | |
| IUPAC Name* |
8-hydroxy-3-methoxy-4-phenyl-1H-quinolin-2-one
|
|
| SMILES |
COC1=C(C2=C(C(=CC=C2)O)NC1=O)C3=CC=CC=C3
|
|
| InChI |
InChI=1S/C16H13NO3/c1-20-15-13(10-6-3-2-4-7-10)11-8-5-9-12(18)14(11)17-16(15)19/h2-9,18H,1H3,(H,17,19)
|
|
| InChIKey |
JNSPPTHCEKIBMW-UHFFFAOYSA-N
|
|
| Synonyms |
9-Hydroxy-3-methoxyviridicatin; J3.623.249H
|
|
| CAS | NA | |
| PubChem CID | 132496761 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.744 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.006 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 96.20% |
| Volume Distribution (VD): | 0.381 | Fu: | 1.38% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.8 |
| CYP2C19-inhibitor: | 0.768 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.785 | CYP2C9-substrate: | 0.82 |
| CYP2D6-inhibitor: | 0.495 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.567 | CYP3A4-substrate: | 0.265 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.902 | Half-life (T1/2): | 0.643 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.38 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.196 | Carcinogencity: | 0.333 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.77 |
| Respiratory Toxicity: | 0.941 |
——————————————————————————————————————————
*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 |  |
0.701 | D0QV5T |  |
0.376 | ||
| ENC001109 |  |
0.697 | D0R2OA |  |
0.376 | ||
| ENC005446 |  |
0.676 | D09LDR |  |
0.373 | ||
| ENC003482 |  |
0.520 | D0J6WW |  |
0.365 | ||
| ENC000858 |  |
0.500 | D04BNP |  |
0.365 | ||
| ENC003571 |  |
0.493 | D07JVL |  |
0.357 | ||
| ENC001388 |  |
0.444 | D0E3OF |  |
0.356 | ||
| ENC002858 |  |
0.437 | D0A1PX |  |
0.354 | ||
| ENC002862 |  |
0.432 | D0P3JU |  |
0.352 | ||
| ENC002759 |  |
0.427 | D0L6DA |  |
0.352 | ||