Oleanolic acid 3-glycosides
| Internal ID | 4991bcee-7d02-4102-8db8-5157edd05d6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O |
| InChI | InChI=1S/C47H76O16/c1-22-30(50)36(62-38-34(54)33(53)32(52)26(20-48)60-38)35(55)39(59-22)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57) |
| InChI Key | OHJWWOZXCKEOGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O16 |
| Molecular Weight | 897.10 g/mol |
| Exact Mass | 896.51333633 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 3.30 |
| B0005-465771 |
| Oleanolic acid 3-O-EC-D-glucosyl-( 1 L3)-I<<-L-ramnosyl(1 L2)-I<<-L-arabinoside |
| 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 | 97.63% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.53% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.52% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.62% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.87% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.82% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.65% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
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.
| Pulsatilla cernua |
| Pulsatilla chinensis |
| PubChem | 14564510 |
| LOTUS | LTS0263877 |
| wikiData | Q105192119 |