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Mezzettiaside 3

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 09a469de-3774-485e-b394-19df28335151
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,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-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)OC(=O)C)OC(=O)C)O)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)OC(=O)C)OC(=O)C)O)OC(=O)C)O
InChI InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-/m0/s1
InChI Key DBTGYAVTHIAQRY-NCUXRCQESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66O18
Molecular Weight 834.90 g/mol
Exact Mass 834.42491525 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 4.50

Synonyms

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CHEMBL450202

2D Structure

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2D Structure of Mezzettiaside 3

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.43% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.74% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.64% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.64% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.22% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.32% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 86.70% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.51% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.77% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.91% 97.25%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.59% 91.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.57% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.08% 91.19%

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 10328148
NPASS NPC39266
ChEMBL CHEMBL450202
LOTUS LTS0170822
wikiData Q104398006