[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate

Details

• Internal ID: b0b05f86-024a-4d28-98e2-db50e4458a52
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C/C(=C/CC[C@@](C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10-/t19-,20-,21+,22-,23-,24-/m1/s1
• InChI Key: DYBLOTHNULGHDA-JYWCLWFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₁₁
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.22576196 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 1.60

Synonyms

There are no found synonyms.

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
CHEMBL3401	O75469	Pregnane X receptor	95.20%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.72%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.15%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	84.38%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.69%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.17%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.86%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.77%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.66%	89.34%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.33%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.06%	93.65%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.82%	83.00%

Plants that contains it

• Cunila spicata

Cross-Links

• PubChem: 163188886
• LOTUS: LTS0137899
• wikiData: Q104991304