NPs Basic Information
|
Name |
Aflaquinolone F
|
| Molecular Formula | C15H13NO3 | |
| IUPAC Name* |
(3S,4S)-3,4-dihydroxy-4-phenyl-1,3-dihydroquinolin-2-one
|
|
| SMILES |
C1=CC=C(C=C1)[C@]2([C@@H](C(=O)NC3=CC=CC=C32)O)O
|
|
| InChI |
InChI=1S/C15H13NO3/c17-13-14(18)16-12-9-5-4-8-11(12)15(13,19)10-6-2-1-3-7-10/h1-9,13,17,19H,(H,16,18)/t13-,15+/m1/s1
|
|
| InChIKey |
ICAOEYXCZNNQNW-HIFRSBDPSA-N
|
|
| Synonyms |
Aflaquinolone F; CHEMBL2024583; ZINC84619432
|
|
| CAS | NA | |
| PubChem CID | 57381071 | |
| ChEMBL ID | CHEMBL2024583 |
*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: | 255.27 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.01 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.92 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 78.16% |
| Volume Distribution (VD): | 1.81 | Fu: | 26.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.155 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.886 |
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ADMET: Excretion
| Clearance (CL): | 2.298 | Half-life (T1/2): | 0.617 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.901 | AMES Toxicity: | 0.932 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.83 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.123 |
| Respiratory Toxicity: | 0.693 |
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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 | ||
| ENC004649 |  |
0.762 | D0E4DW |  |
0.473 | ||
| ENC002970 |  |
0.692 | D08FTG |  |
0.411 | ||
| ENC002969 |  |
0.569 | D0J5YC |  |
0.409 | ||
| ENC002862 |  |
0.569 | D09LDR |  |
0.405 | ||
| ENC004517 |  |
0.547 | D0B1FE |  |
0.403 | ||
| ENC004519 |  |
0.547 | D0P3JU |  |
0.365 | ||
| ENC004518 |  |
0.547 | D0QV5T |  |
0.357 | ||
| ENC004648 |  |
0.474 | D04QZD |  |
0.350 | ||
| ENC002563 |  |
0.462 | D0G1VX |  |
0.347 | ||
| ENC002968 |  |
0.432 | D0E0OG |  |
0.345 | ||