Gymnemic acid IX
Internal ID | d01cad3b-f751-408f-9660-8ffd443e9eec |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(=O)C(C(C(O7)CO)O)O)O)C)CO)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7C(=O)[C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
InChI | InChI=1S/C47H72O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-30,32-37,40-41,48-53,55-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1 |
InChI Key | CZFCLAXAWADCPY-RSUBFJOJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H72O18 |
Molecular Weight | 925.10 g/mol |
Exact Mass | 924.47186544 g/mol |
Topological Polar Surface Area (TPSA) | 300.00 Ų |
XlogP | 2.70 |
Gymnemic acid ix, (+)- |
UNII-4QWR1P5B0N |
4QWR1P5B0N |
131653-20-8 |
beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta(E),22alpha)-16,22,23,28-tetrahydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl 3-o-beta-D-arabino-hexopyranos-2-ulos-1-yl- |
Q27260377 |
GYMNEMIC ACID IX (CONSTITUENT OF GYMNEMA) [DSC] |
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.(E),22.ALPHA.)-16,22,23,28-TETRAHYDROXY-21-((2-METHYL-1-OXO-2-BUTENYL)OXY)OLEAN-12-EN-3-YL 3-O-.BETA.-D-ARABINO-HEXOPYRANOS-2-ULOS-1-YL- |
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 | 97.36% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.64% | 91.07% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.01% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.05% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.68% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.91% | 94.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.64% | 92.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.66% | 89.34% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.12% | 95.50% |
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 | 91617808 |
LOTUS | LTS0216653 |
wikiData | Q27260377 |