NPs Basic Information
|
Name |
Pestalactam C
|
| Molecular Formula | C10H10ClNO3 | |
| IUPAC Name* |
3-chloro-4-hydroxy-7-(2-methylprop-1-enyl)-1H-azepine-2,5-dione
|
|
| SMILES |
CC(=CC1=CC(=O)C(=C(C(=O)N1)Cl)O)C
|
|
| InChI |
InChI=1S/C10H10ClNO3/c1-5(2)3-6-4-7(13)9(14)8(11)10(15)12-6/h3-4H,1-2H3,(H,12,15)(H,13,14)
|
|
| InChIKey |
ZLRVCUJSJZWTEK-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalactam C; 3-Chloro-4-hydroxy-7-isobutenyl-1H-azepine-2,5-dione
|
|
| CAS | NA | |
| PubChem CID | 54749585 | |
| 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: | 227.64 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 67.78% |
| Volume Distribution (VD): | 0.799 | Fu: | 32.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.162 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.573 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 2.144 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.578 |
| Drug-inuced Liver Injury (DILI): | 0.889 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.323 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.629 | Carcinogencity: | 0.554 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.715 |
| Respiratory Toxicity: | 0.927 |
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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 | ||
| ENC003436 |  |
0.529 | D0I0DS |  |
0.233 | ||
| ENC002824 |  |
0.509 | D0N0OU |  |
0.226 | ||
| ENC004721 |  |
0.361 | D05LEO |  |
0.212 | ||
| ENC004720 |  |
0.339 | D08ZEB |  |
0.207 | ||
| ENC004719 |  |
0.288 | D0C1QS |  |
0.203 | ||
| ENC003235 |  |
0.283 | D09AMZ |  |
0.200 | ||
| ENC002825 |  |
0.279 | D0J1VY |  |
0.198 | ||
| ENC005102 |  |
0.277 | D0O6KE |  |
0.196 | ||
| ENC005101 |  |
0.277 | D0IT2X |  |
0.195 | ||
| ENC005704 |  |
0.273 | D0E0SW |  |
0.194 | ||