methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Internal ID | 45c74abe-e9e0-4b31-9615-93d9924d0feb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-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)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O |
InChI | InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(61-22)64-37-31(53)25(50)20-60-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-49)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,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 | YQQPOCSAGKUABB-WPFQVWLWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O17 |
Molecular Weight | 927.10 g/mol |
Exact Mass | 926.52390102 g/mol |
Topological Polar Surface Area (TPSA) | 264.00 Ų |
XlogP | 2.80 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.38% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.89% | 91.07% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.25% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.84% | 94.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.07% | 94.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.26% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.89% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.09% | 91.65% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.98% | 92.78% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.78% | 87.67% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.91% | 93.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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.
Astragalus icmadophilus |
Phyllolobium chinense |
PubChem | 162963159 |
LOTUS | LTS0217449 |
wikiData | Q105352503 |