NPs Basic Information
|
Name |
Nocapyrone E
|
| Molecular Formula | C12H16O2 | |
| IUPAC Name* |
3-ethyl-6-[(E)-pent-2-en-2-yl]pyran-2-one
|
|
| SMILES |
CC/C=C(\C)/C1=CC=C(C(=O)O1)CC
|
|
| InChI |
InChI=1S/C12H16O2/c1-4-6-9(3)11-8-7-10(5-2)12(13)14-11/h6-8H,4-5H2,1-3H3/b9-6+
|
|
| InChIKey |
MHYXYBIZEFPTAE-RMKNXTFCSA-N
|
|
| Synonyms |
Nocapyrone E; CHEBI:69705; CHEMBL1835443; Q27138047
|
|
| CAS | NA | |
| PubChem CID | 53345949 | |
| ChEMBL ID | CHEMBL1835443 |
*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: | 192.25 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.615 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.804 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.949 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 94.00% |
| Volume Distribution (VD): | 3.01 | Fu: | 8.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.935 | CYP2C19-substrate: | 0.377 |
| CYP2C9-inhibitor: | 0.729 | CYP2C9-substrate: | 0.626 |
| CYP2D6-inhibitor: | 0.278 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.271 |
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ADMET: Excretion
| Clearance (CL): | 2.333 | Half-life (T1/2): | 0.319 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.73 |
| Eye Corrosion: | 0.421 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.153 |
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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 | ||
| ENC002393 |  |
0.415 | D0N1WU |  |
0.244 | ||
| ENC004365 |  |
0.382 | D0X4RN |  |
0.235 | ||
| ENC003510 |  |
0.368 | D06REO |  |
0.228 | ||
| ENC002656 |  |
0.333 | D02YYF |  |
0.217 | ||
| ENC005947 |  |
0.323 | D0EL2O |  |
0.216 | ||
| ENC004630 |  |
0.323 | D0T3NY |  |
0.215 | ||
| ENC004631 |  |
0.323 | D0B7OD |  |
0.215 | ||
| ENC003971 |  |
0.322 | D0AN7B |  |
0.211 | ||
| ENC001650 |  |
0.316 | D0G7DJ |  |
0.211 | ||
| ENC002754 |  |
0.313 | D0R9EQ |  |
0.211 | ||