(8R,9S,10R,12R,13S,14S,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 7271f19d-5aae-4dbb-8040-890e2ebb3310 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (8R,9S,10R,12R,13S,14S,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)(C1CCC2C1(C(CC3C2CCC4=CC(=O)C=CC34C)O)C)O |
| SMILES (Isomeric) | CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O |
| InChI | InChI=1S/C27H42O3/c1-17(2)7-6-13-26(4,30)23-11-10-21-20-9-8-18-15-19(28)12-14-25(18,3)22(20)16-24(29)27(21,23)5/h12,14-15,17,20-24,29-30H,6-11,13,16H2,1-5H3/t20-,21-,22-,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | OEOLDTQRMYBAKN-TXLJJDLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10R,12R,13S,14S,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/efe67f30-85b7-11ee-8f8d-0b4a2c1f2df3.jpg "2D Structure of (8R,9S,10R,12R,13S,14S,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.74% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.31% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.11% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.57% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.22% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.14% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.71% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.42% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.96% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.85% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.46% | 96.61% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.01% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.52% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.86% | 94.50% |
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 | 162898169 |
| LOTUS | LTS0225344 |
| wikiData | Q105190433 |