[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10,11-diacetyloxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 0bea07a4-eeeb-4c15-83ae-8caae6a604c8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10,11-diacetyloxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-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(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C)OC(=O)C)OC(=O)C)C)C)(C)CO)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C)OC(=O)C)OC(=O)C)C)C)(C)CO)CO)O)O)O)O)O |
InChI | InChI=1S/C46H72O16/c1-22-31(51)33(53)35(55)38(57-22)61-36-34(54)32(52)28(20-47)60-39(36)62-40(56)46-16-14-42(6,21-48)18-26(46)25-10-11-30-43(7)19-27(58-23(2)49)37(59-24(3)50)41(4,5)29(43)12-13-45(30,9)44(25,8)15-17-46/h10,22,26-39,47-48,51-55H,11-21H2,1-9H3 |
InChI Key | BQHXPOLYHQNGHO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H72O16 |
Molecular Weight | 881.10 g/mol |
Exact Mass | 880.48203620 g/mol |
Topological Polar Surface Area (TPSA) | 248.00 Ų |
XlogP | 3.20 |
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 | 99.28% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.44% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.33% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.81% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.77% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.29% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.38% | 96.21% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.46% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
CHEMBL5028 | O14672 | ADAM10 | 82.18% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.58% | 90.17% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.21% | 95.17% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.45% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
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.
Thalictrum aquilegiifolium |
PubChem | 162900809 |
LOTUS | LTS0195370 |
wikiData | Q104944348 |