Sandosaponin B
Internal ID | 91ed136a-08a1-4719-83e8-3223181a495b |
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,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)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(C[C@H]5O)(C)C)C)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 |
InChI Key | WIHKYILMSPQBIM-BKQVBUAGSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C48H76O19 |
Molecular Weight | 957.10 g/mol |
Exact Mass | 956.49808019 g/mol |
Topological Polar Surface Area (TPSA) | 312.00 Ų |
XlogP | 1.70 |
192062-55-8 |
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
AKOS040753919 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.94% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.10% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.63% | 96.21% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.83% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 82.72% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.57% | 94.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.98% | 95.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.74% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.45% | 90.17% |
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.
Phaseolus vulgaris |
PubChem | 177385 |
LOTUS | LTS0146638 |
wikiData | Q100146235 |