NPs Basic Information
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Name |
4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
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| Molecular Formula | C10H13NO4 | |
| IUPAC Name* |
4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
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|
| SMILES |
CC(C)(CC1=CC(=O)C(=CC(=O)N1)O)O
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|
| InChI |
InChI=1S/C10H13NO4/c1-10(2,15)5-6-3-7(12)8(13)4-9(14)11-6/h3-4,15H,5H2,1-2H3,(H,11,14)(H,12,13)
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|
| InChIKey |
XIZXAOCEYPTCMX-UHFFFAOYSA-N
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|
| Synonyms |
Pestalactam B; 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
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|
| CAS | NA | |
| PubChem CID | 54749584 | |
| 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: | 211.21 | ALogp: | -0.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.952 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.253 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.05 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 25.98% |
| Volume Distribution (VD): | 0.571 | Fu: | 62.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.466 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 4.837 | Half-life (T1/2): | 0.414 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.729 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.186 |
| Respiratory Toxicity: | 0.418 |
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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 | ||
| ENC004719 |  |
0.617 | D0BA6T |  |
0.258 | ||
| ENC002824 |  |
0.600 | D00MIN |  |
0.255 | ||
| ENC004720 |  |
0.566 | D0Y6KO |  |
0.250 | ||
| ENC004721 |  |
0.509 | D0P7JZ |  |
0.246 | ||
| ENC005752 |  |
0.352 | D0M8RC |  |
0.246 | ||
| ENC003436 |  |
0.345 | D02ZJI |  |
0.235 | ||
| ENC002929 |  |
0.298 | D0K5CB |  |
0.235 | ||
| ENC000101 |  |
0.294 | D0Z1WA |  |
0.231 | ||
| ENC005621 |  |
0.290 | D0N0OU |  |
0.226 | ||
| ENC003235 |  |
0.283 | D0YF3X |  |
0.221 | ||