NPs Basic Information
|
Name |
Aflaquinolone E
|
| Molecular Formula | C16H15NO4 | |
| IUPAC Name* |
(3S,4S)-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
|
|
| SMILES |
CO[C@@H]1C(=O)NC2=C([C@]1(C3=CC=CC=C3)O)C(=CC=C2)O
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|
| InChI |
InChI=1S/C16H15NO4/c1-21-14-15(19)17-11-8-5-9-12(18)13(11)16(14,20)10-6-3-2-4-7-10/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m1/s1
|
|
| InChIKey |
LHXTYJMHVVJZME-ZBFHGGJFSA-N
|
|
| Synonyms |
Aflaquinolone E; CHEMBL2024582
|
|
| CAS | NA | |
| PubChem CID | 57381070 | |
| ChEMBL ID | CHEMBL2024582 |
*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: | 285.29 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.79 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.884 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.676 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.139 |
| 30% Bioavailability (F30%): | 0.073 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.968 | Plasma Protein Binding (PPB): | 77.75% |
| Volume Distribution (VD): | 0.726 | Fu: | 19.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.479 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.535 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.265 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.795 |
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ADMET: Excretion
| Clearance (CL): | 3.272 | Half-life (T1/2): | 0.432 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.808 | AMES Toxicity: | 0.753 |
| Rat Oral Acute Toxicity: | 0.266 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.821 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.243 |
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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 | ||
| ENC002969 |  |
0.710 | D09LDR |  |
0.381 | ||
| ENC004649 |  |
0.706 | D0E4DW |  |
0.373 | ||
| ENC002968 |  |
0.638 | D0P3JU |  |
0.360 | ||
| ENC002863 |  |
0.569 | D0Y0JH |  |
0.349 | ||
| ENC002966 |  |
0.526 | D0J5YC |  |
0.344 | ||
| ENC002861 |  |
0.526 | D0L5PO |  |
0.338 | ||
| ENC002967 |  |
0.515 | D08FTG |  |
0.333 | ||
| ENC002970 |  |
0.494 | D0E0OG |  |
0.326 | ||
| ENC004519 |  |
0.476 | D03XYW |  |
0.325 | ||
| ENC004518 |  |
0.476 | D0Y7RW |  |
0.325 | ||