3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
| Internal ID | 9d7ccd14-9d74-4698-9a10-95b93b4380a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives |
| IUPAC Name | 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| SMILES (Canonical) | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
| SMILES (Isomeric) | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
| InChI | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3 |
| InChI Key | JWUBBDSIWDLEOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.20 |
| 3-Epi-25-Hydroxyvitamin D3 |
| 73809-05-9 |
| 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| 19356-17-3 |
| 3-epi-25-Hydroxy Vitamin D3 |
| DTXSID30274318 |
| DTXSID90860236 |
| (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| (S,E)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol |
| 1233749-00-2 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7634ea60-8461-11ee-97a3-11dd1729754b.jpg "2D Structure of 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL1977 | P11473 | Vitamin D receptor | 99.90% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.98% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.72% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.60% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.32% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.28% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.88% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.83% | 97.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.77% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.59% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.15% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.34% | 94.78% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.25% | 99.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.79% | 97.64% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.66% | 85.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.02% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.69% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.59% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.22% | 98.33% |
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.
To see more specific details click the taxa you are interested in.
| Solanum glaucophyllum |
| PubChem | 1593 |
| LOTUS | LTS0097945 |
| wikiData | Q27216062 |