NPs Basic Information
|
Name |
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
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| Molecular Formula | C15H13NO4 | |
| IUPAC Name* |
3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one;hydrate
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|
| SMILES |
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O.O
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| InChI |
InChI=1S/C15H11NO3.H2O/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18;/h1-8,17-18H,(H,16,19);1H2
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|
| InChIKey |
IJEZOGQRMFJJDQ-UHFFFAOYSA-N
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|
| Synonyms |
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate; 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one monohydrate
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|
| CAS | NA | |
| PubChem CID | 139081583 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 271.27 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.632 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.042 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.821 |
| 30% Bioavailability (F30%): | 0.305 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.096 | Plasma Protein Binding (PPB): | 97.25% |
| Volume Distribution (VD): | 0.355 | Fu: | 1.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.121 |
| CYP2C19-inhibitor: | 0.338 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.792 |
| CYP2D6-inhibitor: | 0.539 | CYP2D6-substrate: | 0.453 |
| CYP3A4-inhibitor: | 0.499 | CYP3A4-substrate: | 0.14 |
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ADMET: Excretion
| Clearance (CL): | 5.596 | Half-life (T1/2): | 0.852 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.277 |
| Rat Oral Acute Toxicity: | 0.114 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.419 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.531 |
| Respiratory Toxicity: | 0.741 |
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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 | ||
| ENC000858 |  |
0.982 | D09LDR |  |
0.366 | ||
| ENC005446 |  |
0.750 | D02TJS |  |
0.355 | ||
| ENC005445 |  |
0.577 | D0QV5T |  |
0.353 | ||
| ENC001109 |  |
0.528 | D0P3JU |  |
0.345 | ||
| ENC003390 |  |
0.493 | D04BNP |  |
0.341 | ||
| ENC002926 |  |
0.437 | D0J6WW |  |
0.341 | ||
| ENC002154 |  |
0.427 | D0R2OA |  |
0.337 | ||
| ENC002323 |  |
0.414 | D0T5WK |  |
0.337 | ||
| ENC003516 |  |
0.410 | D06TJJ |  |
0.337 | ||
| ENC004650 |  |
0.410 | D0E3OF |  |
0.333 | ||