[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
Internal ID | de161fe9-1f74-4c60-bbb1-e22ea8fc2a8d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C48H76O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9,21,23-28,30-41,49-50,52-59H,10-20H2,1-8H3 |
InChI Key | UEBZRUDUKWQSKW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O18 |
Molecular Weight | 941.10 g/mol |
Exact Mass | 940.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 292.00 Ų |
XlogP | 0.20 |
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 | 98.89% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.09% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.30% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.48% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.17% | 95.93% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.72% | 94.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.95% | 95.83% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.99% | 92.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.67% | 97.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.45% | 96.21% |
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.
Tetrapanax papyrifer |
PubChem | 73109622 |
LOTUS | LTS0224577 |
wikiData | Q105270779 |