NPs Basic Information
|
Name |
3-Methyl-6-(2-carboxy-1-methylethenyl)-2H-pyran-2-one
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoic acid
|
|
| SMILES |
CC1=CC=C(OC1=O)/C(=C/C(=O)O)/C
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|
| InChI |
InChI=1S/C10H10O4/c1-6-3-4-8(14-10(6)13)7(2)5-9(11)12/h3-5H,1-2H3,(H,11,12)/b7-5+
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|
| InChIKey |
MQNNRPUVAMHCCO-FNORWQNLSA-N
|
|
| Synonyms |
Gibepyrone D; ZINC85600581; 3-Methyl-6-(2-carboxy-1-methylethenyl)-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 20056005 | |
| 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: | 194.18 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.73 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.822 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 79.85% |
| Volume Distribution (VD): | 0.304 | Fu: | 22.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.207 | CYP1A2-substrate: | 0.407 |
| CYP2C19-inhibitor: | 0.171 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.503 | CYP2C9-substrate: | 0.611 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 1.016 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.704 |
| Drug-inuced Liver Injury (DILI): | 0.917 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.268 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.603 |
| Eye Corrosion: | 0.647 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC003261 |  |
0.549 | D0GY5Z |  |
0.263 | ||
| ENC002771 |  |
0.415 | D07JGT |  |
0.258 | ||
| ENC003737 |  |
0.406 | D05VIX |  |
0.250 | ||
| ENC004365 |  |
0.389 | D02AQY |  |
0.250 | ||
| ENC003751 |  |
0.388 | D0V9EN |  |
0.241 | ||
| ENC003181 |  |
0.344 | D09BHB |  |
0.236 | ||
| ENC005947 |  |
0.328 | D0N0OU |  |
0.235 | ||
| ENC003510 |  |
0.328 | D03KOZ |  |
0.234 | ||
| ENC001650 |  |
0.321 | D01PJR |  |
0.233 | ||
| ENC002477 |  |
0.317 | D05QDC |  |
0.232 | ||