(3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | fcca4b2a-74db-4a39-b9c4-21c60edcba17 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(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/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19,21-24,30H,3,8-18H2,1-2,4-7H3/t21-,22-,23+,24-,27+,28-,29+/m1/s1 |
| InChI Key | OOSRLXVESAEQCR-ZUNYPHLXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-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/2023/11/74cb6900-8634-11ee-be20-3d0967753fde.jpg "2D Structure of (3S,5R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-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 | 97.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.87% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.82% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.44% | 82.69% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.89% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.34% | 98.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.26% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.22% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.64% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.18% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.98% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.02% | 96.43% |
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 | 162958530 |
| LOTUS | LTS0082688 |
| wikiData | Q105195577 |