Apioglycyrrhizin
| Internal ID | e65d3f23-28d0-46df-a692-21c862c3a791 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
| InChI | InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50) |
| InChI Key | RETHOWGCGNZYSL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H62O14 |
| Molecular Weight | 778.90 g/mol |
| Exact Mass | 778.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 3.90 |
| 121709-66-8 |
| 3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid |
| 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| DTXSID70923939 |
| 29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid |
| 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 |
|---|---|---|---|---|
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 97.34% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.49% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.71% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.89% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.95% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.25% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.42% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.95% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.44% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.07% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.66% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.78% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
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.
| Glycyrrhiza glabra |
| Glycyrrhiza inflata |
| Glycyrrhiza uralensis |