NPs Basic Information
|
Name |
pestalactam E
|
| Molecular Formula | C10H13NO3 | |
| IUPAC Name* |
4-hydroxy-7-(2-methylpropyl)-1H-azepine-2,5-dione
|
|
| SMILES |
CC(C)Cc1cc(=O)c(O)cc(=O)[nH]1
|
|
| InChI |
InChI=1S/C10H13NO3/c1-6(2)3-7-4-8(12)9(13)5-10(14)11-7/h4-6H,3H2,1-2H3,(H,11,14)(H,12,13)
|
|
| InChIKey |
ARHYVVCXBZZNIF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 195.22 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.74 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.11 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.304 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.394 | Plasma Protein Binding (PPB): | 43.95% |
| Volume Distribution (VD): | 0.807 | Fu: | 54.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.248 | CYP1A2-substrate: | 0.377 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.577 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 3.704 | Half-life (T1/2): | 0.439 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.26 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.676 |
| Respiratory Toxicity: | 0.804 |
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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 | ||
| ENC002825 |  |
0.617 | D0Z1WA |  |
0.270 | ||
| ENC003436 |  |
0.583 | D06GIP |  |
0.269 | ||
| ENC002824 |  |
0.345 | D00MIN |  |
0.264 | ||
| ENC005752 |  |
0.340 | D0W1QI |  |
0.243 | ||
| ENC002473 |  |
0.333 | D02UFG |  |
0.242 | ||
| ENC004720 |  |
0.328 | D0R1QE |  |
0.242 | ||
| ENC006026 |  |
0.319 | D0I8FI |  |
0.242 | ||
| ENC002813 |  |
0.315 | D0O6KE |  |
0.241 | ||
| ENC004721 |  |
0.306 | D0R2KF |  |
0.239 | ||
| ENC005156 |  |
0.304 | D0N0OU |  |
0.235 | ||