[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 976f7332-90c1-4e77-93ec-cb4b239e36bb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C |
InChI | InChI=1S/C57H92O25/c1-52(2)14-16-57(51(72)82-48-41(70)38(67)36(65)29(19-58)76-48)17-15-55(6)24(25(57)18-52)8-9-32-54(5)12-11-33(53(3,4)31(54)10-13-56(32,55)7)78-50-45(81-47-40(69)35(64)27(61)22-74-47)43(28(62)23-75-50)79-49-42(71)44(37(66)30(20-59)77-49)80-46-39(68)34(63)26(60)21-73-46/h8,25-50,58-71H,9-23H2,1-7H3 |
InChI Key | BSHFRUPANBEAAX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C57H92O25 |
Molecular Weight | 1177.30 g/mol |
Exact Mass | 1176.59276842 g/mol |
Topological Polar Surface Area (TPSA) | 393.00 Ų |
XlogP | -0.50 |
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 | 98.00% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.29% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.86% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.02% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.32% | 94.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.87% | 83.57% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.58% | 95.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.78% | 91.24% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.64% | 95.93% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.46% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.23% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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.
Aralia decaisneana |
PubChem | 163014024 |
LOTUS | LTS0108439 |
wikiData | Q104945249 |