6-[[8a-(Acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | 5fff33a9-49af-48fa-a44e-861dcc843634 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 6-[[8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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)O)O)C)COC(=O)C)O |
SMILES (Isomeric) | 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)O)O)C)COC(=O)C)O |
InChI | InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52) |
InChI Key | VEFSVJGWJQPWFS-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H66O14 |
Molecular Weight | 807.00 g/mol |
Exact Mass | 806.44525677 g/mol |
Topological Polar Surface Area (TPSA) | 230.00 Ų |
XlogP | 3.90 |
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 |
---|---|---|---|---|
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 95.31% | 91.65% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.28% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.44% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.42% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.43% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.68% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 83.87% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.79% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.23% | 94.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.90% | 97.25% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.39% | 94.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 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 | 4483444 |
LOTUS | LTS0127212 |
wikiData | Q105284560 |