17-(2,6-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | 20fb881a-bea1-4188-971a-c073b07338b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(2,6-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | CC12CCC(CC1=CCC3C2CCC4(C3CC(C4C(C)(CCCC(C)(C)O)O)O)C)O |
| SMILES (Isomeric) | CC12CCC(CC1=CCC3C2CCC4(C3CC(C4C(C)(CCCC(C)(C)O)O)O)C)O |
| InChI | InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 |
| InChI Key | KQTBMRBMNBEPAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 17-(2,6-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/676f99c0-8732-11ee-ac53-bb8c8e1e7dc6.jpg "2D Structure of 17-(2,6-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.68% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.18% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.02% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.78% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.69% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.48% | 91.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.08% | 89.05% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.37% | 98.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.52% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.19% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
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.
| Commiphora wightii |
| PubChem | 78385008 |
| LOTUS | LTS0239557 |
| wikiData | Q105144781 |