(3S,5R,9R,10S,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d8521eef-d32f-4eac-9024-5bbfbb286f37 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,9R,10S,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(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]3C2=CC[C@H]4[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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23-,25+,26-,27-,28-,29+/m0/s1 |
| InChI Key | JZVFJDZBLUFKCA-HGWAVUGESA-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 | 8.30 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10S,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a83db200-854c-11ee-933f-7ff410bc2e45.jpg "2D Structure of (3S,5R,9R,10S,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.71% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.91% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.28% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.05% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 85.54% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.87% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.75% | 88.81% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.49% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.33% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.81% | 98.95% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.68% | 81.88% |
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.
| Cucurbita pepo |
| PubChem | 162958798 |
| LOTUS | LTS0275026 |
| wikiData | Q105137638 |