(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aS,6bR,8aS,10S,11S,12aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | b024cd25-5294-490d-9331-a0c0c74e8994 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aS,6bR,8aS,10S,11S,12aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(C2CCC3(C(=CC=C4C3(CCC5(C4CC(C(C5)O)(C)C(=O)O)C)C)C2(CCC1OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(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]([C@H](O7)C(=O)O)O)O)O)C)C)[C@@H]1C[C@]([C@H](C2)O)(C)C(=O)O)C |
InChI | InChI=1S/C42H62O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-40(5,36(53)54)22(43)17-38(19,3)14-15-41(18,42)6)39(20,4)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,19-20,22-31,34-35,43-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38-,39-,40-,41+,42+/m0/s1 |
InChI Key | VEPAVKSTRYVBJH-QYYBRKRKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H62O16 |
Molecular Weight | 822.90 g/mol |
Exact Mass | 822.40378589 g/mol |
Topological Polar Surface Area (TPSA) | 270.00 Ų |
XlogP | 3.90 |
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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.81% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.42% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.37% | 97.36% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.38% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.30% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
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 yunnanensis |
PubChem | 162929989 |
LOTUS | LTS0083257 |
wikiData | Q105284749 |