methyl (3S,11S)-11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoate
Internal ID | eef82a0c-463f-4657-9997-1b82dad2fb81 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | methyl (3S,11S)-11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoate |
SMILES (Canonical) | CCCC(CCCCCCCC(CC(=O)OC)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC(=O)C(C)C(C)OC(=O)C(C)C(C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)OC(=O)C(C)CC |
SMILES (Isomeric) | CCC[C@@H](CCCCCCC[C@@H](CC(=O)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)OC(=O)[C@@H](C)CC |
InChI | InChI=1S/C60H104O31/c1-12-19-34(21-18-16-14-15-17-20-33(63)22-37(64)78-11)84-59-50(43(70)40(67)36(86-59)24-79-56-46(73)44(71)48(31(9)82-56)87-55(77)27(5)29(7)80-54(76)26(4)28(6)62)91-60-51(42(69)39(66)35(23-61)85-60)90-58-52(88-53(75)25(3)13-2)47(74)49(32(10)83-58)89-57-45(72)41(68)38(65)30(8)81-57/h25-36,38-52,56-63,65-74H,12-24H2,1-11H3/t25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50+,51+,52+,56+,57-,58-,59+,60-/m0/s1 |
InChI Key | LNZNYOXHUZHCON-XNVAIAOJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C60H104O31 |
Molecular Weight | 1321.40 g/mol |
Exact Mass | 1320.6561565 g/mol |
Topological Polar Surface Area (TPSA) | 461.00 Ų |
XlogP | -0.30 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.57% | 96.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.38% | 97.29% |
CHEMBL299 | P17252 | Protein kinase C alpha | 92.33% | 98.03% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.25% | 93.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.11% | 92.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.34% | 96.47% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.97% | 98.75% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.94% | 97.79% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.86% | 94.33% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.07% | 96.90% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.61% | 91.24% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.32% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.16% | 95.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.79% | 98.05% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.51% | 97.36% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.48% | 94.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.44% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.64% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.11% | 92.86% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
CHEMBL3776 | Q14790 | Caspase-8 | 81.68% | 97.06% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.58% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.22% | 82.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.22% | 95.83% |
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 nil |
PubChem | 50900593 |
LOTUS | LTS0151612 |
wikiData | Q105154593 |