(2R,9S,10R,13R,14R,17R)-17-[(2R,3E)-5,6-dimethylhepta-3,5-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
| Internal ID | 5c747553-b922-4165-a881-932ad90eaca2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2R,9S,10R,13R,14R,17R)-17-[(2R,3E)-5,6-dimethylhepta-3,5-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-13-14-25-23-12-10-21-9-11-22(29)17-28(21,6)26(23)15-16-27(24,25)5/h7-8,10,12,20,22,24-26,29H,9,11,13-17H2,1-6H3/b8-7+/t20-,22-,24-,25+,26+,27-,28+/m1/s1 |
| InChI Key | UDJPNKZCBLLFEF-KRRABBTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (2R,9S,10R,13R,14R,17R)-17-[(2R,3E)-5,6-dimethylhepta-3,5-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8b949030-85e1-11ee-884e-898c805163ef.jpg "2D Structure of (2R,9S,10R,13R,14R,17R)-17-[(2R,3E)-5,6-dimethylhepta-3,5-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.20% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.65% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.85% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.36% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.02% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.06% | 80.96% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.50% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.12% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.61% | 98.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.61% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.08% | 88.81% |
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 | 163191368 |
| LOTUS | LTS0059951 |
| wikiData | Q105270394 |