NPs Basic Information
|
Name |
Hydroxypestalopyrone
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxypyran-2-one
|
|
| SMILES |
C/C(=C\CO)/C1=CC(=CC(=O)O1)OC
|
|
| InChI |
InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+
|
|
| InChIKey |
RZFRDPQVYPLNIF-XVNBXDOJSA-N
|
|
| Synonyms |
hydroxypestalopyrone; 3'-Hydroxypestalopyrone; CHEMBL506662
|
|
| CAS | NA | |
| PubChem CID | 44587537 | |
| ChEMBL ID | CHEMBL506662 |
*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: | 196.2 | ALogp: | 0.9 |
| 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: | 0.795 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00004540 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.249 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.527 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 47.88% |
| Volume Distribution (VD): | 0.776 | Fu: | 62.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.812 | CYP1A2-substrate: | 0.874 |
| CYP2C19-inhibitor: | 0.127 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.578 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.763 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.261 |
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ADMET: Excretion
| Clearance (CL): | 9.081 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.183 |
| Drug-inuced Liver Injury (DILI): | 0.298 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.272 |
| Skin Sensitization: | 0.243 | Carcinogencity: | 0.772 |
| Eye Corrosion: | 0.685 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.313 |
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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 |  |
0.698 | D05CKR |  |
0.265 | ||
| ENC002315 |  |
0.698 | D0DJ1B |  |
0.250 | ||
| ENC002754 |  |
0.647 | D0AN7B |  |
0.246 | ||
| ENC003510 |  |
0.560 | D02XJY |  |
0.243 | ||
| ENC003501 |  |
0.529 | D0E9CD |  |
0.236 | ||
| ENC005908 |  |
0.472 | D0S5CH |  |
0.221 | ||
| ENC006022 |  |
0.462 | D09GYT |  |
0.219 | ||
| ENC002479 |  |
0.462 | D08SKH |  |
0.217 | ||
| ENC004365 |  |
0.462 | D0FA2O |  |
0.214 | ||
| ENC002737 |  |
0.442 | D06REO |  |
0.213 | ||