(3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | b49043d2-3fa5-4b25-a543-2e41322cc584 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25-,26-,27+,28-,29-/m0/s1 |
| InChI Key | HCXVJBMSMIARIN-KUPQIHGYSA-N |
| Popularity | 0 references 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,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ec765e60-86fb-11ee-9f13-f9c1dd7a4da6.jpg "2D Structure of (3S,8S,9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.13% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.52% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.67% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.34% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.95% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.89% | 98.35% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.29% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.52% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 95.56% |
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.
| PubChem | 163081991 |
| LOTUS | LTS0125864 |
| wikiData | Q105026076 |