(3S,5R,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-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 | a542ea80-c1ef-4063-92a5-6210be442466 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-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(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C |
| SMILES (Isomeric) | CC[C@@H](CC[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/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21+,22-,23+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | CMQUSRGUOMCHOZ-HBPBZKQKSA-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 | 9.00 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-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/c27c90c0-8551-11ee-a235-13e217aa014a.jpg "2D Structure of (3S,5R,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-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 | 98.61% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.78% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.49% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.19% | 88.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.23% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.19% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.96% | 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.
| Clerodendrum chinense |
| Cucurbita pepo |
| PubChem | 13941592 |
| LOTUS | LTS0153237 |
| wikiData | Q104965047 |