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(11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-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]oxytetradecanoic acid

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 b7bb012b-17a6-4c47-a064-1b95decb3bdb
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-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]oxytetradecanoic acid
SMILES (Canonical) CCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)O
SMILES (Isomeric) CCC[C@@H](CCCCCCCCCC(=O)O)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)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O
InChI InChI=1S/C38H68O20/c1-5-13-20(14-11-9-7-6-8-10-12-15-22(40)41)54-37-33(28(47)24(43)18(3)53-37)58-38-34(29(48)26(45)21(16-39)55-38)57-36-31(50)32(25(44)19(4)52-36)56-35-30(49)27(46)23(42)17(2)51-35/h17-21,23-39,42-50H,5-16H2,1-4H3,(H,40,41)/t17-,18+,19-,20-,21+,23-,24+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-/m0/s1
InChI Key UMIZNBGNSRVDPH-YIKRYKBUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H68O20
Molecular Weight 844.90 g/mol
Exact Mass 844.43039455 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-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]oxytetradecanoic acid

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.39% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.54% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 92.79% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.61% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.87% 97.36%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.42% 97.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.19% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.06% 97.29%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.05% 92.32%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.32% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.81% 94.73%

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.
Cuscuta chinensis

Cross-Links

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PubChem 162998120
LOTUS LTS0126536
wikiData Q105275582