(3S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
| Internal ID | 40988b43-9e61-4630-a24e-eed6ddb02882 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C |
| InChI | InChI=1S/C29H50O2/c1-7-21(19(2)3)9-8-20(4)24-14-17-29(31)26-11-10-22-18-23(30)12-15-27(22,5)25(26)13-16-28(24,29)6/h10,19-21,23-26,30-31H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26-,27+,28-,29-/m1/s1 |
| InChI Key | MNSKEBKMGXCHAA-AWCWGUCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9ca4cce0-8647-11ee-8663-392f2b2b4725.jpg "2D Structure of (3S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-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 | 97.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.79% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.75% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.69% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.16% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.64% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.39% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.56% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.28% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.00% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.50% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.16% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
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.
| Phyla nodiflora |
| PubChem | 163190365 |
| LOTUS | LTS0126067 |
| wikiData | Q105168556 |