(3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 8e034007-e386-40b1-8b3a-401106379367 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| InChI | InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20-,21-,22+,23-,26+,27-,28+/m1/s1 |
| InChI Key | CYEADWAQMXQSDD-MZPLJAFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ff207230-8532-11ee-aa82-bb5d34a46e87.jpg "2D Structure of (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.31% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.29% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.91% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.46% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.30% | 93.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.49% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.55% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.36% | 98.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.87% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.34% | 96.03% |
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.
| Nicotiana benthamiana |
| PubChem | 162818426 |
| LOTUS | LTS0170993 |
| wikiData | Q104972264 |