NPs Basic Information
|
Name |
2-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
|
| Molecular Formula | C14H22O | |
| IUPAC Name* |
2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
|
|
| SMILES |
CC1=CCCC(C1CC=C(C)C=O)(C)C
|
|
| InChI |
InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3
|
|
| InChIKey |
JJHZLPJQTHPGEI-UHFFFAOYSA-N
|
|
| Synonyms |
2-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-; 68555-62-4; SCHEMBL9016197; DTXSID60867676
|
|
| CAS | 68555-62-4 | |
| PubChem CID | 109470 | |
| 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: | 206.32 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.376 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.423 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.818 |
| 30% Bioavailability (F30%): | 0.201 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.611 | Plasma Protein Binding (PPB): | 93.37% |
| Volume Distribution (VD): | 2.441 | Fu: | 6.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.239 | CYP1A2-substrate: | 0.583 |
| CYP2C19-inhibitor: | 0.6 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.865 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 5.226 | Half-life (T1/2): | 0.231 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.426 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.718 |
| Skin Sensitization: | 0.532 | Carcinogencity: | 0.213 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
| ENC001316 |  |
0.350 | D0S7WX |  |
0.244 | ||
| ENC001457 |  |
0.327 | D00DKK |  |
0.222 | ||
| ENC002306 |  |
0.308 | D0G3PI |  |
0.222 | ||
| ENC001836 |  |
0.306 | D02DGU |  |
0.222 | ||
| ENC001827 |  |
0.306 | D0H1QY |  |
0.211 | ||
| ENC002073 |  |
0.306 | D0W6DG |  |
0.210 | ||
| ENC000770 |  |
0.306 | D0H6VY |  |
0.206 | ||
| ENC000332 |  |
0.306 | D04GJN |  |
0.187 | ||
| ENC005922 |  |
0.294 | D0A2AJ |  |
0.184 | ||
| ENC003367 |  |
0.292 | D0B4RU |  |
0.182 | ||