(3S,5R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 5f4fe5ec-56c6-40f5-aef9-ddc853fd1e26 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O/c1-10-29(6,21(2)3)17-13-22(4)24-14-19-32(9)27-12-11-25-23(5)28(33)16-18-30(25,7)26(27)15-20-31(24,32)8/h12,22,24-26,28,33H,2,5,10-11,13-20H2,1,3-4,6-9H3/t22-,24-,25+,26+,28+,29-,30+,31-,32+/m1/s1 |
| InChI Key | PTAQCVKZNGUTHH-OPWQUUHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d250c910-8329-11ee-b6bf-3789f3516793.jpg "2D Structure of (3S,5R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.75% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.18% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.35% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.19% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.88% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.59% | 85.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.91% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.38% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.14% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.87% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.31% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.22% | 95.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.52% | 94.78% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.41% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.22% | 97.28% |
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.
| Freycinetia boninensis |
| PubChem | 162927191 |
| LOTUS | LTS0213165 |
| wikiData | Q105214526 |