(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | ed440b7f-d30e-4b5e-a00d-f6bd64efea64 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C)C(C)C |
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h11,20-22,24-27,31H,8-10,12-19H2,1-7H3/t21-,22+,24+,25-,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | ILGNMDTYGJWPNB-WVCAKCRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d03d70b0-8709-11ee-946c-7118f1b720b4.jpg "2D Structure of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.98% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.56% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.12% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.33% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.68% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.43% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.40% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.93% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.91% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.73% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.03% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.00% | 93.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
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.
| Euphorbia hirta |
| PubChem | 162921116 |
| LOTUS | LTS0171378 |
| wikiData | Q105115191 |