(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 2f425525-5814-46b6-9a48-9acaba3e6048 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O |
InChI | InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38+,39-,40+,44-,45+,46+,47+/m0/s1 |
InChI Key | WFSMZACCERKEEN-VCDPXQGYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O19 |
Molecular Weight | 943.10 g/mol |
Exact Mass | 942.48243013 g/mol |
Topological Polar Surface Area (TPSA) | 312.00 Ų |
XlogP | 1.50 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.93% | 97.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.88% | 83.57% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.72% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.13% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.43% | 90.17% |
CHEMBL5028 | O14672 | ADAM10 | 80.99% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.40% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
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.
Cynara cardunculus |
PubChem | 162963825 |
LOTUS | LTS0225237 |
wikiData | Q105304158 |