NPs Basic Information
|
Name |
Pestalopyrone
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
6-[(E)-but-2-en-2-yl]-4-methoxypyran-2-one
|
|
| SMILES |
C/C=C(\C)/C1=CC(=CC(=O)O1)OC
|
|
| InChI |
InChI=1S/C10H12O3/c1-4-7(2)9-5-8(12-3)6-10(11)13-9/h4-6H,1-3H3/b7-4+
|
|
| InChIKey |
HOXZLCMLRLXRIN-QPJJXVBHSA-N
|
|
| Synonyms |
pestalopyrone; CHEMBL454237; BS-1284; 6-[(E)-but-2-en-2-yl]-4-methoxypyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 14841097 | |
| ChEMBL ID | CHEMBL454237 |
*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: | 180.2 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.702 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.602 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.08 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 89.65% |
| Volume Distribution (VD): | 1.349 | Fu: | 22.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.716 | CYP2C19-substrate: | 0.618 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 8.857 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.334 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.189 |
| Skin Sensitization: | 0.214 | Carcinogencity: | 0.478 |
| Eye Corrosion: | 0.923 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.461 |
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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 | ||
| ENC002738 |  |
1.000 | D05CKR |  |
0.258 | ||
| ENC002656 |  |
0.698 | D0DJ1B |  |
0.242 | ||
| ENC002754 |  |
0.620 | D0FA2O |  |
0.242 | ||
| ENC003501 |  |
0.563 | D0AN7B |  |
0.239 | ||
| ENC001650 |  |
0.532 | D09GYT |  |
0.230 | ||
| ENC003971 |  |
0.500 | D08SKH |  |
0.227 | ||
| ENC002737 |  |
0.469 | D0E9CD |  |
0.226 | ||
| ENC002736 |  |
0.451 | D0G4KG |  |
0.222 | ||
| ENC002479 |  |
0.431 | D02XJY |  |
0.217 | ||
| ENC002733 |  |
0.431 | D02DPU |  |
0.212 | ||