PlantaeDB Logo
Login Sign-up

Mezzettiaside 4

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

Top
Internal ID 24ff10d0-8f83-461d-a7a4-d523d9ad925f
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,5R,6S)-5-acetyloxy-3,4-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)OC(=O)C)O)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)O)O)OC(=O)C)O
InChI InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)33(31(21(4)47-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(32(22(5)49-38)51-24(7)40)55-37-28(44)27(43)30(20(3)48-37)50-23(6)39/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 UWRBANIXXKCENR-CXRZNAPFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
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

Top
CHEMBL498846

2D Structure

Top
2D Structure of Mezzettiaside 4

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 97.49% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.74% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.53% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.96% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.55% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.76% 97.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.93% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.03% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.90% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.33% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.51% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.26% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.54% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.90% 82.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.59% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 100.00%

Plants that contains it

Top
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

Top
PubChem 10350348
NPASS NPC9763
ChEMBL CHEMBL498846
LOTUS LTS0155238
wikiData Q105280510