NPs Basic Information
|
Name |
Pestalactam D
|
| Molecular Formula | C10H12ClNO3 | |
| IUPAC Name* |
3-chloro-4-hydroxy-7-(2-methylpropyl)-1H-azepine-2,5-dione
|
|
| SMILES |
CC(C)CC1=CC(=O)C(=C(C(=O)N1)Cl)O
|
|
| InChI |
InChI=1S/C10H12ClNO3/c1-5(2)3-6-4-7(13)9(14)8(11)10(15)12-6/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
|
|
| InChIKey |
BNEHVKBVGXCVPI-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalactam D; J3.570.579A
|
|
| CAS | NA | |
| PubChem CID | 132579856 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 229.66 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.812 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.553 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.141 | Plasma Protein Binding (PPB): | 79.01% |
| Volume Distribution (VD): | 0.71 | Fu: | 14.34% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.572 | CYP1A2-substrate: | 0.751 |
| CYP2C19-inhibitor: | 0.135 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.211 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.114 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.501 | Half-life (T1/2): | 0.56 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.461 |
| Drug-inuced Liver Injury (DILI): | 0.898 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.337 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.401 |
| Respiratory Toxicity: | 0.791 |
——————————————————————————————————————————
*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 | ||
| ENC002824 |  |
0.633 | D0O6KE |  |
0.250 | ||
| ENC004719 |  |
0.583 | D0R2KF |  |
0.250 | ||
| ENC002826 |  |
0.529 | D0W1QI |  |
0.237 | ||
| ENC004721 |  |
0.456 | D0C1QS |  |
0.234 | ||
| ENC004720 |  |
0.431 | D0I0DS |  |
0.233 | ||
| ENC002473 |  |
0.367 | D0Z1WA |  |
0.231 | ||
| ENC002825 |  |
0.345 | D05BQK |  |
0.227 | ||
| ENC001997 |  |
0.310 | D0R6BR |  |
0.227 | ||
| ENC003235 |  |
0.283 | D0N0OU |  |
0.226 | ||
| ENC002813 |  |
0.281 | D05TMQ |  |
0.219 | ||