NPs Basic Information
|
Name |
Violapyrone J
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
4-hydroxy-3-methyl-6-(3-methylpentyl)pyran-2-one
|
|
| SMILES |
CCC(C)CCC1=CC(=C(C(=O)O1)C)O
|
|
| InChI |
InChI=1S/C12H18O3/c1-4-8(2)5-6-10-7-11(13)9(3)12(14)15-10/h7-8,13H,4-6H2,1-3H3
|
|
| InChIKey |
IHTSJVCQAKTIMC-UHFFFAOYSA-N
|
|
| Synonyms |
Violapyrone J
|
|
| CAS | NA | |
| PubChem CID | 146684366 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
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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: | 210.27 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.6 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.257 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.08 | Plasma Protein Binding (PPB): | 95.49% |
| Volume Distribution (VD): | 0.741 | Fu: | 6.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.689 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.208 | CYP2C19-substrate: | 0.808 |
| CYP2C9-inhibitor: | 0.495 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.687 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 4.988 | Half-life (T1/2): | 0.649 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.191 |
| Drug-inuced Liver Injury (DILI): | 0.29 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.067 |
| Skin Sensitization: | 0.609 | Carcinogencity: | 0.419 |
| Eye Corrosion: | 0.314 | Eye Irritation: | 0.647 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
| ENC004559 |  |
0.673 | D06GIP |  |
0.255 | ||
| ENC004625 |  |
0.625 | D08HUC |  |
0.232 | ||
| ENC002803 |  |
0.608 | D0Z1WA |  |
0.228 | ||
| ENC006097 |  |
0.574 | D00MYT |  |
0.224 | ||
| ENC002813 |  |
0.574 | D0F0YZ |  |
0.224 | ||
| ENC004051 |  |
0.536 | D0R6BR |  |
0.224 | ||
| ENC006098 |  |
0.525 | D0P1FO |  |
0.224 | ||
| ENC004050 |  |
0.509 | D0K4MH |  |
0.221 | ||
| ENC004938 |  |
0.477 | D0O6KE |  |
0.220 | ||
| ENC002730 |  |
0.473 | D0A4JK |  |
0.215 | ||