NPs Basic Information
|
Name |
peperodione
|
| Molecular Formula | C9H14O2 | |
| IUPAC Name* |
non-3-ene-2,7-dione
|
|
| SMILES |
CCC(=O)CCC=CC(C)=O
|
|
| InChI |
InChI=1S/C9H14O2/c1-3-9(11)7-5-4-6-8(2)10/h4,6H,3,5,7H2,1-2H3/b6-4+
|
|
| InChIKey |
OSAYGFMAPNCWQY-GQCTYLIASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 154.21 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.462 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.071 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 78.14% |
| Volume Distribution (VD): | 0.412 | Fu: | 33.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.784 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.794 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.723 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.851 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 7.336 | Half-life (T1/2): | 0.886 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.391 |
| Drug-inuced Liver Injury (DILI): | 0.148 | AMES Toxicity: | 0.126 |
| Rat Oral Acute Toxicity: | 0.354 | Maximum Recommended Daily Dose: | 0.316 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.921 |
| Eye Corrosion: | 0.814 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.873 |
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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 | ||
| ENC001668 |  |
0.475 | D03ZFG |  |
0.281 | ||
| ENC000232 |  |
0.389 | D0OL6O |  |
0.279 | ||
| ENC001698 |  |
0.366 | D0Y7ZD |  |
0.268 | ||
| ENC001025 |  |
0.359 | D0O4GY |  |
0.262 | ||
| ENC001245 |  |
0.354 | D0A7MY |  |
0.250 | ||
| ENC001586 |  |
0.351 | D0Z4NI |  |
0.243 | ||
| ENC001642 |  |
0.341 | D0F1GS |  |
0.243 | ||
| ENC000758 |  |
0.318 | D0G4JI |  |
0.235 | ||
| ENC001253 |  |
0.318 | D06VNK |  |
0.225 | ||
| ENC001037 |  |
0.316 | D0AY9Q |  |
0.224 | ||