[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-9-formyl-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 07076c3b-3611-408c-ae7c-6c633b321516 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-9-formyl-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)CO)O)O)O)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)(C)CO)O)O)O)CO)O)O)O |
InChI | InChI=1S/C48H76O19/c1-22-30(53)32(55)35(58)40(63-22)66-38-25(18-49)64-39(37(60)34(38)57)62-19-26-31(54)33(56)36(59)41(65-26)67-42(61)48-15-13-43(2,20-50)17-24(48)23-7-8-28-44(3)11-10-29(52)45(4,21-51)27(44)9-12-47(28,6)46(23,5)14-16-48/h7,21-22,24-41,49-50,52-60H,8-20H2,1-6H3/t22-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,43-,44-,45-,46+,47+,48-/m0/s1 |
InChI Key | IFYHLPBBPBCPBM-LVRKUJMWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O19 |
Molecular Weight | 957.10 g/mol |
Exact Mass | 956.49808019 g/mol |
Topological Polar Surface Area (TPSA) | 312.00 Ų |
XlogP | -0.50 |
There are no found synonyms. |
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 | 98.95% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.60% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.04% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.46% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.97% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.34% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.14% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 82.95% | 98.95% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.74% | 96.90% |
CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
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.
Eleutherococcus nodiflorus |
PubChem | 101938013 |
LOTUS | LTS0226934 |
wikiData | Q105112455 |