(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

Details

• Internal ID: 64a90b0d-b2f0-494e-bb03-83b167dff4f1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES (Canonical): CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(CO2)(CO)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)C
• InChI: InChI=1S/C21H36O10/c1-5-20(4,8-6-7-12(2)3)31-18-16(15(25)14(24)13(9-22)29-18)30-19-17(26)21(27,10-23)11-28-19/h5,7,13-19,22-27H,1,6,8-11H2,2-4H3/t13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1
• InChI Key: CQYBMVFHNCRAIJ-GZQMMHBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₁₀
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.23084734 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.06%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.49%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.27%	91.24%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.80%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.55%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.44%	97.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.16%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.89%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.15%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.84%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.71%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.50%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.22%	97.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.73%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.49%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.92%	86.92%

Plants that contains it

• Pluchea indica

Cross-Links

• PubChem: 162998908
• LOTUS: LTS0060479
• wikiData: Q104968353