methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
Internal ID | e5da1952-fe91-4b78-8992-a76d7a5a8e41 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate |
SMILES (Canonical) | CCCCCC(CCCCCCCCCC(=O)OC)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)CC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O |
SMILES (Isomeric) | CCCCCC(CCCCCCCCCC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)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)C[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O |
InChI | InChI=1S/C54H96O28/c1-7-8-14-17-27(18-15-12-10-9-11-13-16-19-32(57)71-6)76-53-48(41(66)35(60)25(4)74-53)82-54-49(43(68)38(63)31(22-56)78-54)81-50-36(61)28(46(26(5)75-50)79-51-44(69)39(64)33(58)23(2)72-51)20-29-47(42(67)37(62)30(21-55)77-29)80-52-45(70)40(65)34(59)24(3)73-52/h23-31,33-56,58-70H,7-22H2,1-6H3/t23-,24-,25-,26+,27?,28+,29+,30-,31-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54+/m1/s1 |
InChI Key | XEDWBBOLVGMERH-NCOBWLNYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H96O28 |
Molecular Weight | 1193.30 g/mol |
Exact Mass | 1192.60881240 g/mol |
Topological Polar Surface Area (TPSA) | 431.00 Ų |
XlogP | -1.40 |
There are no found synonyms. |
![2D Structure of methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate 2D Structure of methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7a8bcd50-85a7-11ee-950f-b1083621d31e.jpg)
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 | 98.17% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.02% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.30% | 97.29% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.31% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.51% | 93.56% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.59% | 92.86% |
CHEMBL299 | P17252 | Protein kinase C alpha | 91.40% | 98.03% |
CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 89.52% | 95.93% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.82% | 100.00% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.71% | 92.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.75% | 91.24% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.60% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.93% | 96.61% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.91% | 94.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.72% | 97.36% |
CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 85.36% | 85.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.57% | 95.50% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.55% | 85.94% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.57% | 96.90% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.83% | 97.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.86% | 95.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.15% | 94.00% |
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.
Ipomoea purga |
PubChem | 162865208 |
LOTUS | LTS0268296 |
wikiData | Q103815828 |