(1R,3S)-5-[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-methylenecyclohexane-1,3-diol
| Internal ID | fd6461fa-dcb7-4d17-a388-a9a7a511e0cc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives |
| IUPAC Name | trans-(1R,3S)-5-[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-methylidenecyclohexane-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22-,23-,24+,25+,27-/m1/s1 |
| InChI Key | GMRQFYUYWCNGIN-ZVUFCXRFSA-N |
| Popularity | 6,920 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.10 |
| CBiol_001816 |
| KBioGR_000007 |
| KBioSS_000007 |
| SCHEMBL9172888 |
| CHEMBL3348945 |
| KBio2_000007 |
| KBio2_002575 |
| KBio2_005143 |
| KBio3_000013 |
| KBio3_000014 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (1R,3S)-5-[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-methylenecyclohexane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/db40f6e0-86db-11ee-a6ad-3f59ace5a881.jpg "2D Structure of (1R,3S)-5-[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-methylenecyclohexane-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3885632 | P11473 | Retinoic acid receptor RXR-alpha/Vitamin D3 receptor |
1.58 nM |
EC50 |
via Super-PRED
|
| CHEMBL1977 | P11473 | Vitamin D receptor |
0.01 nM 1.13 nM |
EC50 IC50 |
via Super-PRED
via Super-PRED |
| CHEMBL2259 | P02774 | Vitamin D-binding protein |
24 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.70% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.27% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.70% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.05% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.81% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.55% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.50% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.42% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.18% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.84% | 97.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.68% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.39% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.24% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.52% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.85% | 98.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.02% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.51% | 97.47% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.81% | 94.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.59% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.53% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.85% | 99.35% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.57% | 95.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.54% | 95.88% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.92% | 89.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.77% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.66% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.30% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.01% | 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.
| There are no matching plants. |
| PubChem | 134070 |
| LOTUS | LTS0094624 |
| wikiData | Q27165741 |