(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Internal ID | a78d6c44-80de-45e9-91ee-807ecb216d7a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)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@]12CC[C@@H]([C@@]([C@@H]1CC[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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1 |
InChI Key | SDSUINASRZZKPO-WUIXFERYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O20 |
Molecular Weight | 973.10 g/mol |
Exact Mass | 972.49299481 g/mol |
Topological Polar Surface Area (TPSA) | 332.00 Ų |
XlogP | 0.60 |
DTXSID001317068 |
82793-04-2 |
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 | 98.05% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.58% | 95.17% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.73% | 90.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.50% | 92.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.68% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.96% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.24% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.71% | 93.00% |
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.
Vigna angularis |
PubChem | 163194451 |
LOTUS | LTS0025103 |
wikiData | Q105250807 |