Stigmastanol ferulate
| Internal ID | d58ab744-793c-45db-923c-1d1155bbb550 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C |
| InChI | InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1 |
| InChI Key | RAKOKKNCCBUUMP-OCZIXQBLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C39H60O4 |
| Molecular Weight | 592.90 g/mol |
| Exact Mass | 592.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 12.40 |
| Sitostanol ferulate |
| Feruloyldihydro-b-sitosterol |
| Feruloyldihydro-beta-sitosterol |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.35% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.24% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.71% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.68% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.30% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.98% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.62% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.02% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.66% | 85.31% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.51% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
| PubChem | 131753037 |
| LOTUS | LTS0029467 |
| wikiData | Q104392048 |