[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] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 5aead753-5e9a-40bb-8d82-9fd6bdc9a6d6 |
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] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)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)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C54H88O23/c1-23-32(58)35(61)39(65)45(71-23)76-43-27(20-56)73-44(42(68)38(43)64)70-21-28-34(60)37(63)41(67)47(74-28)77-48(69)54-16-14-49(2,3)18-25(54)24-8-9-30-50(4)12-11-31(75-46-40(66)36(62)33(59)26(19-55)72-46)51(5,22-57)29(50)10-13-53(30,7)52(24,6)15-17-54/h8,23,25-47,55-68H,9-22H2,1-7H3 |
InChI Key | ILKZUGRHLIZRQK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H88O23 |
Molecular Weight | 1105.30 g/mol |
Exact Mass | 1104.57163905 g/mol |
Topological Polar Surface Area (TPSA) | 374.00 Ų |
XlogP | -0.90 |
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 | 98.41% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.65% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.57% | 95.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.93% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.78% | 86.92% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.50% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.18% | 96.77% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.79% | 96.90% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.58% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 80.35% | 98.95% |
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.
Hedera taurica |
Ranunculus fluitans |
Stauntonia hexaphylla |
PubChem | 73814679 |
LOTUS | LTS0139118 |
wikiData | Q104667447 |