(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 63cd43de-9c96-47da-9195-5431768edae5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
SMILES (Isomeric) | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)(C)C(=O)O |
InChI | InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,50,51)/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+,33-,34-,37+,38-,39-,40+,41+/m0/s1 |
InChI Key | DTMJARJUCFBMFR-ZHGMGIEYSA-N |
Popularity | 2 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 | 3.50 |
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 |
---|---|---|---|---|
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 99.24% | 94.78% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.00% | 91.49% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.11% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.67% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.26% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.57% | 96.77% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.45% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.96% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.86% | 91.07% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.56% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.24% | 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.
Glycyrrhiza glabra |
Glycyrrhiza inflata |
Glycyrrhiza uralensis |
PubChem | 101599072 |
LOTUS | LTS0148155 |
wikiData | Q104392593 |