NPs Basic Information
|
Name |
Pestalotiopyrone E
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
6-(3-hydroxybutan-2-yl)-4-methoxypyran-2-one
|
|
| SMILES |
CC(C1=CC(=CC(=O)O1)OC)C(C)O
|
|
| InChI |
InChI=1S/C10H14O4/c1-6(7(2)11)9-4-8(13-3)5-10(12)14-9/h4-7,11H,1-3H3
|
|
| InChIKey |
YHUYXKZLGRZKAJ-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalotiopyrone E
|
|
| CAS | NA | |
| PubChem CID | 52920587 | |
| 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: | 198.22 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.801 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.831 | MDCK Permeability: | 0.00005340 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.156 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.685 | Plasma Protein Binding (PPB): | 71.93% |
| Volume Distribution (VD): | 0.803 | Fu: | 28.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.485 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.675 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.83 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.397 |
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ADMET: Excretion
| Clearance (CL): | 10.136 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.51 |
| Drug-inuced Liver Injury (DILI): | 0.373 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.069 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.046 | Eye Irritation: | 0.503 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC005908 |  |
0.571 | D09GYT |  |
0.328 | ||
| ENC005860 |  |
0.569 | D0DJ1B |  |
0.273 | ||
| ENC005859 |  |
0.569 | D06REO |  |
0.247 | ||
| ENC006022 |  |
0.563 | D02XJY |  |
0.246 | ||
| ENC005564 |  |
0.560 | D06GIP |  |
0.245 | ||
| ENC004941 |  |
0.551 | D02UFG |  |
0.242 | ||
| ENC002736 |  |
0.551 | D0FA2O |  |
0.235 | ||
| ENC006023 |  |
0.529 | D0T1LK |  |
0.230 | ||
| ENC002733 |  |
0.518 | D0A3HB |  |
0.224 | ||
| ENC003501 |  |
0.510 | D08HUC |  |
0.224 | ||