[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-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 | ba021f7a-81fc-4956-a375-ff21380e838a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-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(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)COC9C(C(C(C(O9)CO)O)O)O)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)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C54H88O24/c1-22-31(59)35(63)40(68)45(72-22)76-42-38(66)34(62)28(20-71-44-39(67)36(64)32(60)26(18-55)73-44)75-47(42)78-48(70)54-14-12-49(2,3)16-24(54)23-8-9-30-50(4)17-25(58)43(77-46-41(69)37(65)33(61)27(19-56)74-46)51(5,21-57)29(50)10-11-53(30,7)52(23,6)13-15-54/h8,22,24-47,55-69H,9-21H2,1-7H3 |
InChI Key | YIPIMPSVOUCQBF-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H88O24 |
Molecular Weight | 1121.30 g/mol |
Exact Mass | 1120.56655367 g/mol |
Topological Polar Surface Area (TPSA) | 394.00 Ų |
XlogP | -1.30 |
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 | 99.39% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 98.60% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.03% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.51% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.35% | 95.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.41% | 95.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.89% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.52% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.10% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.08% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.48% | 86.92% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.27% | 95.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.04% | 96.90% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.09% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.84% | 94.33% |
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 batangensis |
Bellis perennis |
Bursera simaruba |
Podophyllum peltatum |
PubChem | 162943369 |
LOTUS | LTS0231818 |
wikiData | Q105204536 |