[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | a8206044-b386-4d25-a4d4-1db91513460f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-35(56)33(54)31(52)26(20-49)61-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-38-36(57)37(24(50)21-59-38)63-39-34(55)32(53)30(51)25(19-48)60-39/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24+,25-,26-,27?,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,44+,45-,46-,47+/m1/s1 |
InChI Key | LCMURMAVBYASPU-REEYWUBFSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C47H76O17 |
Molecular Weight | 913.10 g/mol |
Exact Mass | 912.50825095 g/mol |
Topological Polar Surface Area (TPSA) | 275.00 Ų |
XlogP | 2.60 |
Guaiacin B |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
Oleanolic acid-3-O-(glucopyranosyl-1-3-arabinopyranosyl)-28-1-glucopyranosyl ester |
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 | 98.31% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.84% | 95.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.99% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.23% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.97% | 92.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.95% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.85% | 94.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.54% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.09% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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.
Guaiacum officinale |
Ilex paraguariensis |
PubChem | 196359 |
LOTUS | LTS0037706 |
wikiData | Q104667360 |