Zdaanewoaitqaq-pzkioyhusa-

Details

• Internal ID: ed97fe7d-9cfd-4913-bd8f-e53358d45372
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,4S,6S)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CCC1C(CC(CC1(C)C)O)CO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@@H](CC[C@@H]1[C@H](C[C@@H](CC1(C)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m0/s1
• InChI Key: ZDAANEWOAITQAQ-PZKIOYHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₈
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.00

Synonyms

• InChI=1/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m0/s1

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	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.76%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.82%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.06%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	88.78%	97.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.23%	86.92%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.05%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.50%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.95%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.10%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.09%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.06%	98.95%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 21636350
• LOTUS: LTS0193999
• wikiData: Q105371913