Quinovic acid 3-O-(6-deoxyglucoside) 28-O-glucosyl ester
| Internal ID | e22e9cd7-b65b-4231-a1a7-9b4911b2ea91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51) |
| InChI Key | AQLCKWUMMOZIEY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H66O14 |
| Molecular Weight | 795.00 g/mol |
| Exact Mass | 794.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 3.00 |
| Compound NP-005308 |
| MEGxp0_001400 |
| ACon1_000677 |
| AKOS040739719 |
| NCGC00169467-01 |
| NCGC00169467-03 |
| B0005-162717 |
| Quinovic acid 3-O-(6-deoxyglucoside) 28-O-glucosyl ester |
| NCGC00169467-03_C42H66O14_Hexopyranose, 1-O-[3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- |
| 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 | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.38% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.49% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.40% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.13% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.03% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.86% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.72% | 92.50% |
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.
| Bhesa paniculata |
| Cephalanthus occidentalis |
| Isertia haenkeana |
| Neolamarckia cadamba |
| Neonauclea sessilifolia |
| Uncaria tomentosa |
| PubChem | 3829741 |
| LOTUS | LTS0222192 |
| wikiData | Q104916914 |