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Mezzettiaside 8

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 be4e29d1-0be7-45b0-9160-b10e39b0512b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILES (Canonical) CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)O)O)OC(=O)C)OC(=O)C)O
SMILES (Isomeric) CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)OC(=O)C)OC(=O)C)O
InChI InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)32(30(21(4)48-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(31(22(5)49-38)50-23(6)39)55-37-33(51-24(7)40)28(44)27(43)20(3)47-37/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1
InChI Key RFBUDPHMUJKWKY-SHJIKHEYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H64O17
Molecular Weight 792.90 g/mol
Exact Mass 792.41435057 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 3.90

Synonyms

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CHEMBL505158

2D Structure

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2D Structure of Mezzettiaside 8

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 97.69% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.35% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.03% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.93% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.50% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.40% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.34% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 87.41% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 86.89% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.90% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.67% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.26% 96.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.13% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.95% 86.33%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.01% 91.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.85% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.37% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.01% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 100.00%

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.
Mezzettia parviflora

Cross-Links

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PubChem 9987864
NPASS NPC169085
ChEMBL CHEMBL505158
LOTUS LTS0013720
wikiData Q105235275