11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid
Internal ID | 7e249db9-8388-400a-bdb6-398afefd5316 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid |
SMILES (Canonical) | CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
SMILES (Isomeric) | CCCCCC(CCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
InChI | InChI=1S/C46H82O25/c1-5-6-12-15-23(16-13-10-8-7-9-11-14-17-26(49)50)65-46-41(32(56)29(53)25(19-48)67-46)71-43-36(60)33(57)38(21(3)63-43)68-45-37(61)40(70-44-35(59)31(55)28(52)24(18-47)66-44)39(22(4)64-45)69-42-34(58)30(54)27(51)20(2)62-42/h20-25,27-48,51-61H,5-19H2,1-4H3,(H,49,50)/t20-,21-,22-,23?,24+,25+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1 |
InChI Key | LJJIBKCHKKEYAS-OIDCBOCKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H82O25 |
Molecular Weight | 1035.10 g/mol |
Exact Mass | 1034.51451810 g/mol |
Topological Polar Surface Area (TPSA) | 393.00 Ų |
XlogP | -1.30 |
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 |
---|---|---|---|---|
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.39% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.75% | 92.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.41% | 93.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.55% | 97.36% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.97% | 97.86% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.33% | 97.29% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.56% | 92.08% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.78% | 85.94% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.37% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.77% | 96.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.13% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
CHEMBL1907 | P15144 | Aminopeptidase N | 80.82% | 93.31% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.28% | 96.47% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
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.
Ipomoea purga |
PubChem | 162899128 |
LOTUS | LTS0171431 |
wikiData | Q103815855 |