(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 75f20087-a192-431d-a322-ed697a674dc3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)O)COC8C(C(C(CO8)O)O)O)(C)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)(C)C |
InChI | InChI=1S/C52H82O20/c1-10-23(2)43(65)69-32-19-47(3,4)17-25-24-11-12-29-49(7)15-14-31(70-46-39(62)40(38(61)41(72-46)42(63)64)71-45-37(60)35(58)34(57)27(20-53)68-45)48(5,6)28(49)13-16-50(29,8)51(24,9)18-30(55)52(25,32)22-67-44-36(59)33(56)26(54)21-66-44/h10-11,25-41,44-46,53-62H,12-22H2,1-9H3,(H,63,64)/b23-10+/t25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-,39+,40-,41-,44-,45-,46+,49-,50+,51+,52-/m0/s1 |
InChI Key | LTFJFHBXULEJBB-CZIKSTOKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H82O20 |
Molecular Weight | 1027.20 g/mol |
Exact Mass | 1026.53994500 g/mol |
Topological Polar Surface Area (TPSA) | 321.00 Ų |
XlogP | 2.50 |
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 | 98.46% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.46% | 90.17% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.35% | 95.93% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.27% | 93.00% |
CHEMBL5028 | O14672 | ADAM10 | 87.34% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.44% | 95.50% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.29% | 89.44% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.02% | 94.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.29% | 96.21% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.16% | 97.25% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.13% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.53% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.53% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
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.
Gymnema sylvestre |
PubChem | 10701244 |
LOTUS | LTS0186307 |
wikiData | Q105156921 |