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Sulfonoglycolipid

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 a61e671c-428b-420c-8841-937b9d829fd2
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > Sulfoquinovosyldiacylglycerols
IUPAC Name [(2S,3S,4S,5R,6S)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34?,35-,38-,39+,40-,41+/m1/s1
InChI Key RVUUQPKXGDTQPG-PINKXYAGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H78O12S
Molecular Weight 795.10 g/mol
Exact Mass 794.52139909 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 11.50

Synonyms

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Sulfoquinovosyl dipalmitoyl glyceride
109430-50-4
RefChem:186606
CHEMBL504516
sulfonoquinovosyl dipalmitoyl glyceride
[(2S,3S,4S,5R,6S)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
BRN 1279617
SCHEMBL6925719
DTXSID40911161
BDBM50292392
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sulfonoglycolipid

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 97.23% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.37% 92.50%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.82% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.80% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.56% 95.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.03% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 90.20% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.48% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.23% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.29% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.16% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.24% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.17% 82.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.82% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.97% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 83.24% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.51% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.20% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.79% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.33% 97.36%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.86% 91.81%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.40% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.06% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 159321
LOTUS LTS0069164
wikiData Q42403295