[(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhept-5-en-3-yl] acetate
| Internal ID | b9ea2217-db1c-4b6b-abcf-84f7d849d340 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhept-5-en-3-yl] acetate |
| SMILES (Canonical) | CC(=C)C1CC(CCC1(C)C=C)C(=CCC(C(C)(C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)/C(=C/C[C@H](C(C)(C)O)OC(=O)C)/C |
| InChI | InChI=1S/C22H36O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-10,18-20,24H,1-2,11-14H2,3-8H3/b16-10+/t18-,19+,20+,22-/m0/s1 |
| InChI Key | NSAAWTDAMZJSEO-RMQVCNTQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of [(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhept-5-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97acf2c0-85cc-11ee-8022-65cc0d2948be.jpg "2D Structure of [(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhept-5-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.02% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.46% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.42% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.21% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.16% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.56% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.49% | 85.14% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.11% | 92.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.09% | 97.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.72% | 96.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.20% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.89% | 97.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.40% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.77% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.62% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.62% | 95.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.37% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.27% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10593890 |
| LOTUS | LTS0067354 |
| wikiData | Q105184928 |