NPs Basic Information
|
Name |
pestalactam F
|
| Molecular Formula | C11H15NO5 | |
| IUPAC Name* |
4-hydroxy-7-(2-hydroxy-2-methylpropyl)-3-methoxy-1H-azepine-2,5-dione
|
|
| SMILES |
COc1c(O)c(=O)cc(CC(C)(C)O)[nH]c1=O
|
|
| InChI |
InChI=1S/C11H15NO5/c1-11(2,16)5-6-4-7(13)8(14)9(17-3)10(15)12-6/h4,16H,5H2,1-3H3,(H,12,15)(H,13,14)
|
|
| InChIKey |
UTEYNDKKNQJVFE-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: | 241.24 | ALogp: | -0.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.701 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.187 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 24.51% |
| Volume Distribution (VD): | 0.639 | Fu: | 56.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.493 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 2.735 | Half-life (T1/2): | 0.507 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.308 |
| Drug-inuced Liver Injury (DILI): | 0.566 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.106 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC004721 |  |
0.725 | D04UTT |  |
0.245 | ||
| ENC002824 |  |
0.700 | D06GCK |  |
0.242 | ||
| ENC002825 |  |
0.566 | D09EBS |  |
0.234 | ||
| ENC003436 |  |
0.431 | D0G4KG |  |
0.228 | ||
| ENC003235 |  |
0.404 | D07MEH |  |
0.224 | ||
| ENC002826 |  |
0.339 | D0T4WA |  |
0.217 | ||
| ENC004719 |  |
0.328 | D0Y6KO |  |
0.216 | ||
| ENC004925 |  |
0.302 | D0I0DS |  |
0.215 | ||
| ENC005502 |  |
0.300 | D0M8RC |  |
0.211 | ||
| ENC006031 |  |
0.299 | D0O6KE |  |
0.211 | ||