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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]oxytetradecanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f65f3786-107f-4d56-9878-8ca73ac1b675
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]oxytetradecanoate
SMILES (Canonical) CCCC(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) CCCC(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/C52H92O28/c1-7-15-25(16-13-11-9-8-10-12-14-17-30(55)69-6)74-51-46(39(64)33(58)23(4)72-51)80-52-47(41(66)36(61)29(20-54)76-52)79-48-34(59)26(44(24(5)73-48)77-49-42(67)37(62)31(56)21(2)70-49)18-27-45(40(65)35(60)28(19-53)75-27)78-50-43(68)38(63)32(57)22(3)71-50/h21-29,31-54,56-68H,7-20H2,1-6H3/t21-,22-,23-,24+,25?,26+,27+,28-,29-,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+/m1/s1
InChI Key KHEBRRJCDZMMMT-VUEVMRPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H92O28
Molecular Weight 1165.30 g/mol
Exact Mass 1164.57751227 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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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]oxytetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.02% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 94.23% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.24% 97.29%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.94% 93.56%
CHEMBL256 P0DMS8 Adenosine A3 receptor 89.56% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.61% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.38% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.07% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.72% 97.36%
CHEMBL299 P17252 Protein kinase C alpha 85.61% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 84.96% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.72% 94.33%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 84.70% 85.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.51% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.50% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.49% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.42% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.31% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.86% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.07% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.94% 98.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.86% 92.86%
CHEMBL2474 P53582 Methionine aminopeptidase 1 80.56% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.15% 94.00%

Plants that contains it

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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.
Ipomoea purga

Cross-Links

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PubChem 162820144
LOTUS LTS0131167
wikiData Q103815829