NPs Basic Information
|
Name |
Pestalotiopyrone D
|
| Molecular Formula | C10H14O5 | |
| IUPAC Name* |
6-(2,3-dihydroxybutan-2-yl)-4-methoxypyran-2-one
|
|
| SMILES |
CC(C(C)(C1=CC(=CC(=O)O1)OC)O)O
|
|
| InChI |
InChI=1S/C10H14O5/c1-6(11)10(2,13)8-4-7(14-3)5-9(12)15-8/h4-6,11,13H,1-3H3
|
|
| InChIKey |
SGJAGMWFELNOAM-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalotiopyrone D
|
|
| CAS | NA | |
| PubChem CID | 52920586 | |
| 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: | 214.21 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.896 | MDCK Permeability: | 0.00016189 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.267 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.579 | Plasma Protein Binding (PPB): | 38.42% |
| Volume Distribution (VD): | 0.925 | Fu: | 52.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.773 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.628 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.508 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.725 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 6.745 | Half-life (T1/2): | 0.721 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.337 |
| Drug-inuced Liver Injury (DILI): | 0.265 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.336 |
| Respiratory Toxicity: | 0.016 |
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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 | ||
| ENC005950 |  |
0.569 | D09GYT |  |
0.295 | ||
| ENC005951 |  |
0.569 | D0DJ1B |  |
0.265 | ||
| ENC005949 |  |
0.569 | D04UTT |  |
0.258 | ||
| ENC002737 |  |
0.551 | D0M8RC |  |
0.246 | ||
| ENC006022 |  |
0.481 | D02XJY |  |
0.239 | ||
| ENC005859 |  |
0.464 | D0FA2O |  |
0.229 | ||
| ENC005860 |  |
0.464 | D0T1LK |  |
0.224 | ||
| ENC003501 |  |
0.463 | D0X5NX |  |
0.221 | ||
| ENC005908 |  |
0.463 | D0K5CB |  |
0.217 | ||
| ENC005564 |  |
0.455 | D02ZJI |  |
0.217 | ||