[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | fa3090e6-27d6-446c-ae15-0d4f70de8f08 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O |
InChI | InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40-,41+,42-/m0/s1 |
InChI Key | JZJSMQHXFBDMBB-HAYUCPIASA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H68O14 |
Molecular Weight | 797.00 g/mol |
Exact Mass | 796.46090684 g/mol |
Topological Polar Surface Area (TPSA) | 236.00 Ų |
XlogP | 2.90 |
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 | 97.50% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.68% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.59% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.01% | 95.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.27% | 96.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.00% | 92.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.75% | 97.36% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.30% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.59% | 86.92% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.48% | 89.05% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.64% | 94.23% |
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.
Stauntonia hexaphylla |
PubChem | 162848859 |
LOTUS | LTS0149023 |
wikiData | Q105137428 |