NPs Basic Information
|
Name |
14-Hydroxyaflaquinolone F
|
| Molecular Formula | C15H13NO4 | |
| IUPAC Name* |
(3S,4S)-3,4-dihydroxy-4-(4-hydroxyphenyl)-1,3-dihydroquinolin-2-one
|
|
| SMILES |
C1=CC=C2C(=C1)[C@]([C@@H](C(=O)N2)O)(C3=CC=C(C=C3)O)O
|
|
| InChI |
InChI=1S/C15H13NO4/c17-10-7-5-9(6-8-10)15(20)11-3-1-2-4-12(11)16-14(19)13(15)18/h1-8,13,17-18,20H,(H,16,19)/t13-,15+/m1/s1
|
|
| InChIKey |
KCCQWQGKTHFIKZ-HIFRSBDPSA-N
|
|
| Synonyms |
14-HYDROXYAFLAQUINOLONE F; CHEMBL2431785
|
|
| CAS | NA | |
| PubChem CID | 72703677 | |
| ChEMBL ID | CHEMBL2431785 |
*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: | 0.5 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.63 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.151 | MDCK Permeability: | 0.00000955 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.939 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.053 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 69.11% |
| Volume Distribution (VD): | 1.981 | Fu: | 34.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.56 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.685 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.78 |
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ADMET: Excretion
| Clearance (CL): | 2.807 | Half-life (T1/2): | 0.755 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.832 | AMES Toxicity: | 0.853 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.878 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.151 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC002863 |  |
0.692 | D09LDR |  |
0.378 | ||
| ENC002969 |  |
0.554 | D0H8QL |  |
0.373 | ||
| ENC004649 |  |
0.527 | D0H6TP |  |
0.370 | ||
| ENC002862 |  |
0.494 | D06TJJ |  |
0.362 | ||
| ENC004520 |  |
0.412 | D0E0OG |  |
0.353 | ||
| ENC004521 |  |
0.412 | D09NIA |  |
0.349 | ||
| ENC003516 |  |
0.405 | D06ZPS |  |
0.348 | ||
| ENC004931 |  |
0.396 | D0P3JU |  |
0.341 | ||
| ENC002968 |  |
0.391 | D0S2BV |  |
0.324 | ||
| ENC004517 |  |
0.388 | D09WKB |  |
0.310 | ||