Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-
Internal ID | 40076563-079a-48a3-8049-f60e83532dae |
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-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)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)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-35(57)33(55)31(53)26(19-49)62-40)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-38-36(58)37(24(51)20-60-38)64-39-34(56)32(54)30(52)25(18-48)61-39/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 |
InChI Key | OEFVOSBEQLVVEZ-MTVXVCNISA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O18 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 1.30 |
169397-84-6 |
Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)- |
![2D Structure of Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)- 2D Structure of Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-](https://plantaedb.com/storage/docs/compounds/2023/11/ee765130-835e-11ee-adf5-dd4c6ad8d8e8.jpg)
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 | 97.72% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.69% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.46% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.30% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 82.73% | 98.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.43% | 94.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.97% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
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.
Medicago sativa |
PubChem | 21630096 |
LOTUS | LTS0189765 |
wikiData | Q105190236 |