4-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
| Internal ID | 8a03db4f-bb44-43b7-9b8a-b1effdef6898 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 4-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(OC(C5O)O)CO)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(OC(C5O)O)CO)O)C)C)C(C)C |
| InChI | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-32-30(37)29(19-36)41-33(39)31(32)38/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 |
| InChI Key | LTOPHGXOEZUMFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60O6 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 4-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0c1f7200-8723-11ee-aabd-b9067d54ee46.jpg "2D Structure of 4-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.56% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.72% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.62% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.47% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.51% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.48% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.89% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.37% | 99.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.58% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.50% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.21% | 92.78% |
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.
| Lantana camara |
| Nuxia sphaerocephala |
| Sida spinosa |
| PubChem | 13918179 |
| LOTUS | LTS0077291 |
| wikiData | Q105157070 |