(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-[(Z)-2-methylbut-2-enoyl]oxy-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 | 68fccbdb-b941-4148-8ba6-159291547f05 |
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-[(Z)-2-methylbut-2-enoyl]oxy-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)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(C(C(C(O7)CO)O)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]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
InChI | InChI=1S/C47H74O18/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/h9-10,23-37,40-41,48-57H,11-20H2,1-8H3,(H,58,59)/b21-9-/t23-,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1 |
InChI Key | UGYGETAMGVLMQD-NKQNNRGTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O18 |
Molecular Weight | 927.10 g/mol |
Exact Mass | 926.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 303.00 Ų |
XlogP | 2.20 |
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 | 97.23% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.20% | 93.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.56% | 94.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.97% | 91.07% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.83% | 90.17% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.41% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.78% | 97.36% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.54% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.10% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.07% | 99.17% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.65% | 91.65% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.03% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.01% | 92.50% |
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 | 162959729 |
LOTUS | LTS0261163 |
wikiData | Q105272641 |