Mezzettiaside 11

Details

• Internal ID: 93d805e9-a504-4c2c-9701-a62397ed812b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate
• SMILES (Canonical): CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)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)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1
• InChI Key: ZHVXITBCDFFAFT-LEJNOGAASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₃
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.35644177 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 5.00

Synonyms

• CHEMBL453334

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	97.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	94.01%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.22%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.19%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.04%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.62%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.34%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.19%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.01%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.61%	97.36%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.59%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.43%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Mezzettia parviflora

Cross-Links

• PubChem: 10394451
• NPASS: NPC211428
• ChEMBL: CHEMBL453334
• LOTUS: LTS0120617
• wikiData: Q105376048