(5S,9S,10S,13R,14R)-17-(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 | d7c1765f-a503-46c0-9045-717c106f81be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (5S,9S,10S,13R,14R)-17-(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) | CCC(C=CC(C)C1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(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/t20?,21?,22-,23?,25?,26-,27+,28-,29+/m0/s1 |
| InChI Key | JZVFJDZBLUFKCA-COQJQJKQSA-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 (5S,9S,10S,13R,14R)-17-(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/2023/11/3d191b70-8602-11ee-b5bb-b1a1a6679653.jpg "2D Structure of (5S,9S,10S,13R,14R)-17-(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!
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| PubChem | 137706369 |
| LOTUS | LTS0197417 |
| wikiData | Q104253286 |