NPs Basic Information
|
Name |
Nectriapyrone
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
C/C=C(\C)/C1=CC(=C(C(=O)O1)C)OC
|
|
| InChI |
InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
|
|
| InChIKey |
NRLCQITWKJENAT-FNORWQNLSA-N
|
|
| Synonyms |
NECTRIAPYRONE; 57685-79-7; 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one; 6-((E)-But-2-en-2-yl)-4-methoxy-3-methylpyran-2-one; NSC263671; NRLCQITWKJENAT-FNORWQNLSA-; CHEBI:142639; NSC 263671; NSC-263671; 6-[(2E)-but-2-en-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one
|
|
| CAS | 57685-79-7 | |
| PubChem CID | 5358550 | |
| ChEMBL ID | NA |
*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: | 194.23 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.726 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.571 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.912 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.085 | Plasma Protein Binding (PPB): | 91.75% |
| Volume Distribution (VD): | 1.206 | Fu: | 16.45% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.957 |
| CYP2C19-inhibitor: | 0.877 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.372 | CYP2C9-substrate: | 0.823 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.326 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.751 | Half-life (T1/2): | 0.501 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.304 |
| Drug-inuced Liver Injury (DILI): | 0.622 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.242 | Carcinogencity: | 0.344 |
| Eye Corrosion: | 0.673 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.081 |
——————————————————————————————————————————
*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 | ||
| ENC003181 |  |
0.745 | D05QDC |  |
0.278 | ||
| ENC002477 |  |
0.717 | D0B1IP |  |
0.259 | ||
| ENC003510 |  |
0.711 | D0E9CD |  |
0.241 | ||
| ENC003261 |  |
0.681 | D0G4KG |  |
0.233 | ||
| ENC003971 |  |
0.674 | D0L5FY |  |
0.218 | ||
| ENC005947 |  |
0.635 | D0FA2O |  |
0.217 | ||
| ENC004632 |  |
0.635 | D06REO |  |
0.215 | ||
| ENC004631 |  |
0.635 | D0C1SF |  |
0.214 | ||
| ENC004630 |  |
0.635 | D0O6KE |  |
0.213 | ||
| ENC004634 |  |
0.556 | D08VYV |  |
0.213 | ||