[(5S)-3,4,5-trihydroxy-6-[[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | df6c6202-46be-4c1e-afac-26704f44da58 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(5S)-3,4,5-trihydroxy-6-[[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)OC6[C@@H](C([C@H](CO6)O)O)O)C)C)(C)C)C(=O)OC7C(C([C@@H](C(O7)COC8C([C@H](C([C@H](O8)CO)O)O)O)O)O)O |
InChI | InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23?,24-,25+,26?,27?,28?,29?,30?,31?,32+,33-,34?,35+,36?,37?,38?,39?,40?,43?,44-,45+,46?,47?/m0/s1 |
InChI Key | CCRXMHCQWYVXTE-BOSFAYSESA-N |
Popularity | 56 references in papers |
Molecular Formula | C47H76O18 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 0.80 |
39524-08-8 |
BCP22308 |
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 | 98.09% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.25% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.94% | 95.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.32% | 95.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.88% | 97.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.15% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.01% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.50% | 86.92% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.43% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.83% | 94.33% |
CHEMBL5028 | O14672 | ADAM10 | 80.77% | 97.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.43% | 96.90% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.21% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
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.
Akebia trifoliata |
Stauntonia hexaphylla |
PubChem | 134694889 |
LOTUS | LTS0137238 |
wikiData | Q104402884 |