6-[(8,9-Dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Internal ID | 5712a383-f83d-4aa8-9f9e-469920813be6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 6-[(8,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(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(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8O)(C)C)C)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8O)(C)C)C)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C48H78O18/c1-20-29(52)31(54)35(58)40(61-20)65-37-32(55)30(53)23(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-13-14-45(6)24(44(28,4)5)12-15-46(7)25(45)11-10-21-22-16-43(2,3)17-26(50)48(22,9)27(51)18-47(21,46)8/h10,20,22-38,40-42,49-58H,11-19H2,1-9H3,(H,59,60) |
InChI Key | NQVWDIQGLZSLPK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O18 |
Molecular Weight | 943.10 g/mol |
Exact Mass | 942.51881563 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 2.40 |
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 | 96.45% | 97.36% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.81% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.22% | 93.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.88% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.23% | 92.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
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.
Stylosanthes erecta |
PubChem | 73316869 |
LOTUS | LTS0204768 |
wikiData | Q105184152 |