(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-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-carboxylic acid
Internal ID | fc63fcf2-ef30-4e35-ba71-d8143470e97e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-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-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)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]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C47H74O18/c1-20-28(52)30(54)33(57)39(61-20)64-35-29(53)24(50)18-60-40(35)65-36-32(56)31(55)34(38(58)59)63-41(36)62-27-10-11-44(5)25(45(27,6)19-48)9-12-47(8)37(44)23(49)15-21-22-16-42(2,3)17-26(51)43(22,4)13-14-46(21,47)7/h15,20,22,24-37,39-41,48,50-57H,9-14,16-19H2,1-8H3,(H,58,59)/t20-,22-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34-,35+,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 |
InChI Key | LXVBZYZOFROXKZ-RBZZFLKSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O18 |
Molecular Weight | 927.10 g/mol |
Exact Mass | 926.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 292.00 Ų |
XlogP | 1.40 |
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 |
---|---|---|---|---|
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.80% | 97.36% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.78% | 94.78% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.22% | 93.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.21% | 91.07% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.40% | 91.49% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.78% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.77% | 92.78% |
CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.67% | 96.38% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.42% | 87.67% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.17% | 95.93% |
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 sinicus |
PubChem | 101638316 |
LOTUS | LTS0157530 |
wikiData | Q105159093 |