[(2R,3S,4S,5R,6S)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
Internal ID | 91ee655c-b3ee-48ee-94f2-5e491e73ba68 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
IUPAC Name | [(2R,3S,4S,5R,6S)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate |
SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C |
SMILES (Isomeric) | CCC(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@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C |
InChI | InChI=1S/C41H70O7/c1-10-27(25(4)5)12-11-26(6)30-16-19-41(9)32-14-13-28-22-29(15-18-39(28,7)31(32)17-20-40(30,41)8)47-38-37(45)36(44)35(43)33(48-38)23-46-34(42)21-24(2)3/h13,24-27,29-33,35-38,43-45H,10-12,14-23H2,1-9H3/t26-,27?,29+,30-,31+,32-,33-,35-,36+,37-,38+,39+,40-,41+/m1/s1 |
InChI Key | IXFSRUUBBVZJBE-ZVOUFPOCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H70O7 |
Molecular Weight | 675.00 g/mol |
Exact Mass | 674.51215457 g/mol |
Topological Polar Surface Area (TPSA) | 105.00 Ų |
XlogP | 9.40 |
There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate 2D Structure of [(2R,3S,4S,5R,6S)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R)-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-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b3cf3740-867c-11ee-810f-259b55de9c47.jpg)
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 | 98.92% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.90% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.87% | 93.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.04% | 95.93% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.95% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.62% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.29% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.99% | 100.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 86.15% | 94.45% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.12% | 89.05% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.86% | 92.50% |
CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.68% | 96.47% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.52% | 96.90% |
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.
Mentha spicata |
PubChem | 102464033 |
LOTUS | LTS0221019 |
wikiData | Q104415018 |