(3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 40e0caf4-04d8-4aa0-9e9d-749c32b0761c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4=C3C(=O)C=C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=C3C(=O)C=C5[C@@]4(CC[C@@H](C5)O)C)C |
| InChI | InChI=1S/C29H44O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-24,30H,6-15H2,1-5H3/t17-,18-,19-,21+,22+,23-,24+,28+,29-/m1/s1 |
| InChI Key | RCOXCIVIRGPLSA-DLTNWBGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/97fe1930-872c-11ee-b10e-4fb28c9d7a10.jpg "2D Structure of (3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.16% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.09% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.78% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.38% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.26% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.87% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.83% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.04% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.50% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.43% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.02% | 89.00% |
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 | 16099490 |
| LOTUS | LTS0088347 |
| wikiData | Q105233846 |