NPs Basic Information
|
Name |
Stemphypyrone
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
6-[(E)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C(=C/C(C)O)/C)OC
|
|
| InChI |
InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3/b7-5+
|
|
| InChIKey |
FXQRSXWMFRVMOS-FNORWQNLSA-N
|
|
| Synonyms |
Stemphypyrone; stemphpyrone; CHEMBL560246; ACon1_002395; NCGC00169886-01; BRD-A13405028-001-01-9
|
|
| CAS | NA | |
| PubChem CID | 24041595 | |
| ChEMBL ID | CHEMBL560246 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 224.25 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.856 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00002980 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.871 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.351 | Plasma Protein Binding (PPB): | 77.89% |
| Volume Distribution (VD): | 0.9 | Fu: | 30.93% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.904 | CYP1A2-substrate: | 0.92 |
| CYP2C19-inhibitor: | 0.579 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.657 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.383 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.135 | Half-life (T1/2): | 0.732 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.445 |
| Drug-inuced Liver Injury (DILI): | 0.637 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.126 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.349 |
| Eye Corrosion: | 0.069 | Eye Irritation: | 0.562 |
| Respiratory Toxicity: | 0.059 |
——————————————————————————————————————————
*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 | ||
| ENC004632 |  |
0.731 | D05QDC |  |
0.277 | ||
| ENC001650 |  |
0.717 | D0L5FY |  |
0.266 | ||
| ENC004630 |  |
0.698 | D06REO |  |
0.263 | ||
| ENC004631 |  |
0.698 | D09GYT |  |
0.262 | ||
| ENC003510 |  |
0.673 | D0B1IP |  |
0.244 | ||
| ENC003261 |  |
0.647 | D0E9CD |  |
0.241 | ||
| ENC003181 |  |
0.611 | D02XJY |  |
0.230 | ||
| ENC005947 |  |
0.579 | D0O6KE |  |
0.228 | ||
| ENC004634 |  |
0.561 | D03LGG |  |
0.226 | ||
| ENC004941 |  |
0.558 | D0U5CE |  |
0.226 | ||