NPs Basic Information
|
Name |
Isoaflaquinolone E
|
| Molecular Formula | C16H15NO4 | |
| IUPAC Name* |
(3S,4S)-4,6-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=C(C=C2)O
|
|
| InChI |
InChI=1S/C16H15NO4/c1-21-14-15(19)17-13-8-7-11(18)9-12(13)16(14,20)10-5-3-2-4-6-10/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m1/s1
|
|
| InChIKey |
IVIJFOTUBOTKFH-ZBFHGGJFSA-N
|
|
| Synonyms |
Isoaflaquinolone E; CHEMBL2431784
|
|
| CAS | NA | |
| PubChem CID | 72703676 | |
| ChEMBL ID | CHEMBL2431784 |
*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: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00000950 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.945 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.064 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 67.24% |
| Volume Distribution (VD): | 0.948 | Fu: | 26.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.499 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.784 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.558 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.314 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.805 |
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ADMET: Excretion
| Clearance (CL): | 4.548 | Half-life (T1/2): | 0.388 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.76 | AMES Toxicity: | 0.65 |
| Rat Oral Acute Toxicity: | 0.258 | Maximum Recommended Daily Dose: | 0.208 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.069 |
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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 |  |
0.731 | D09LDR |  |
0.415 | ||
| ENC002862 |  |
0.710 | D0P3JU |  |
0.391 | ||
| ENC002968 |  |
0.598 | D0E4DW |  |
0.357 | ||
| ENC002863 |  |
0.569 | D0E0OG |  |
0.356 | ||
| ENC002970 |  |
0.554 | D0H6TP |  |
0.338 | ||
| ENC002966 |  |
0.495 | D0L5PO |  |
0.338 | ||
| ENC002861 |  |
0.495 | D0T5WK |  |
0.337 | ||
| ENC002967 |  |
0.485 | D0J5YC |  |
0.330 | ||
| ENC004517 |  |
0.458 | D04BNP |  |
0.326 | ||
| ENC004518 |  |
0.458 | D0Y7RW |  |
0.325 | ||