[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 6c28fff9-9342-45fc-86c1-5157c0a0e8fa |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O |
InChI | InChI=1S/C57H92O26/c1-22-43(80-47-40(70)34(64)27(60)19-75-47)38(68)42(72)48(78-22)81-44-35(65)28(61)20-76-50(44)83-51(73)57-14-13-52(2,3)15-24(57)23-9-10-31-54(6)16-25(58)45(53(4,5)30(54)11-12-55(31,7)56(23,8)17-32(57)62)82-49-41(71)37(67)36(66)29(79-49)21-77-46-39(69)33(63)26(59)18-74-46/h9,22,24-50,58-72H,10-21H2,1-8H3 |
InChI Key | ZYHIYHSCULYHBI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C57H92O26 |
Molecular Weight | 1193.30 g/mol |
Exact Mass | 1192.58768304 g/mol |
Topological Polar Surface Area (TPSA) | 413.00 Ų |
XlogP | -2.10 |
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 | 99.21% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.34% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.78% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.71% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.61% | 95.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.94% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.12% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.78% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.48% | 94.75% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 80.93% | 97.78% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.93% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.82% | 94.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.24% | 96.21% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 94.73% |
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.
Aster tataricus |
PubChem | 162949765 |
LOTUS | LTS0090437 |
wikiData | Q105386154 |