(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 85849059-ee98-4bbb-97d9-c34414f5b41d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CC(C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)O)C(C)C |
| InChI | InChI=1S/C30H52O2/c1-8-21(18(2)3)17-28(32)20(5)24-11-12-25-22-9-10-23-19(4)27(31)14-16-30(23,7)26(22)13-15-29(24,25)6/h9,18-21,23-28,31-32H,8,10-17H2,1-7H3/t19-,20-,21+,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1 |
| InChI Key | QQDKVJVFLCMZDG-CPCNANGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-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/dc4d41a0-8725-11ee-9248-d59dff5c8069.jpg "2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-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 | 99.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.68% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.34% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.00% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.98% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.85% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.59% | 93.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.11% | 97.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.22% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 82.10% | 96.85% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
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.
| Solanum virginianum |
| PubChem | 162996673 |
| LOTUS | LTS0072038 |
| wikiData | Q105225763 |