NPs Basic Information
|
Name |
Nerone, trans-
|
| Molecular Formula | C13H22O | |
| IUPAC Name* |
1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]propan-1-one
|
|
| SMILES |
CCC(=O)[C@H]1C[C@@H](CC=C1C)C(C)C
|
|
| InChI |
InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3/t11-,12+/m1/s1
|
|
| InChIKey |
DZSVIVLGBJKQAP-NEPJUHHUSA-N
|
|
| Synonyms |
Nerone, trans-; F1ELS04RTV; 1-Propanone, 1-(2-methyl-5-(1-methylethyl)-2-cyclohexen-1-yl)-, trans-; 41766-71-6; trans-nerone; UNII-F1ELS04RTV; ZINC1589956; Q27277511
|
|
| CAS | 41766-71-6 | |
| PubChem CID | 6992855 | |
| ChEMBL ID | NA |
*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: | 194.31 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.591 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.648 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.889 |
| 30% Bioavailability (F30%): | 0.829 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.159 | Plasma Protein Binding (PPB): | 94.73% |
| Volume Distribution (VD): | 0.874 | Fu: | 3.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.59 | CYP1A2-substrate: | 0.679 |
| CYP2C19-inhibitor: | 0.51 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.652 | CYP2C9-substrate: | 0.148 |
| CYP2D6-inhibitor: | 0.272 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.2 | CYP3A4-substrate: | 0.632 |
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ADMET: Excretion
| Clearance (CL): | 9.285 | Half-life (T1/2): | 0.391 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.41 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.115 |
| Skin Sensitization: | 0.271 | Carcinogencity: | 0.207 |
| Eye Corrosion: | 0.335 | Eye Irritation: | 0.871 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC001837 |  |
0.404 | D04CSZ |  |
0.222 | ||
| ENC001439 |  |
0.375 | D06PSS |  |
0.217 | ||
| ENC003371 |  |
0.327 | D0ZK8H |  |
0.213 | ||
| ENC000535 |  |
0.322 | D06PTA |  |
0.195 | ||
| ENC002224 |  |
0.322 | D0S0AS |  |
0.195 | ||
| ENC002223 |  |
0.322 | D07CNL |  |
0.192 | ||
| ENC000831 |  |
0.322 | D06LYG |  |
0.191 | ||
| ENC003093 |  |
0.311 | D0P7VJ |  |
0.189 | ||
| ENC000153 |  |
0.306 | D0I5HV |  |
0.189 | ||
| ENC000770 |  |
0.300 | D0Q5MQ |  |
0.187 | ||