NPs Basic Information
|
Name |
Cyclohexene, 5-methyl-3-(1-methylethenyl)-, trans-(-)-
|
| Molecular Formula | C10H16 | |
| IUPAC Name* |
(3S,5R)-5-methyl-3-prop-1-en-2-ylcyclohexene
|
|
| SMILES |
C[C@@H]1CC=C[C@H](C1)C(=C)C
|
|
| InChI |
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m1/s1
|
|
| InChIKey |
OJBWHTRRQQNRBF-NXEZZACHSA-N
|
|
| Synonyms |
3-Isopropenyl-5-methyl-1-cyclohexene #; 5alpha-Methyl-3beta-(1-methylethenyl)-1-cyclohexene; trans-(-)-5-methyl-3-(1-methylethenyl)-cyclohexene; Cyclohexene, 5-methyl-3-(1-methylethenyl)-, trans-(-)-
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|
| CAS | NA | |
| PubChem CID | 57351031 | |
| 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: | 136.23 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.388 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.038 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 70.55% |
| Volume Distribution (VD): | 2.031 | Fu: | 29.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.806 | CYP1A2-substrate: | 0.782 |
| CYP2C19-inhibitor: | 0.372 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.588 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.753 |
| CYP3A4-inhibitor: | 0.204 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 12.923 | Half-life (T1/2): | 0.421 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.117 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.831 |
| Skin Sensitization: | 0.582 | Carcinogencity: | 0.59 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.417 |
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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 | ||
| ENC000852 |  |
0.366 | D04CSZ |  |
0.191 | ||
| ENC001888 |  |
0.333 | D05VQI |  |
0.171 | ||
| ENC000411 |  |
0.302 | D0O1UZ |  |
0.169 | ||
| ENC001066 |  |
0.286 | D0T6SU |  |
0.155 | ||
| ENC000555 |  |
0.286 | D0W6DG |  |
0.149 | ||
| ENC000787 |  |
0.283 | D0M2MC |  |
0.140 | ||
| ENC001284 |  |
0.273 | D0P0HT |  |
0.138 | ||
| ENC000194 |  |
0.273 | D0F1UL |  |
0.138 | ||
| ENC000567 |  |
0.273 | D0F7CS |  |
0.135 | ||
| ENC001439 |  |
0.264 | D0P0RX |  |
0.135 | ||