(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one

Details

• Internal ID: 168d3d13-930f-484f-b2d1-831d287f9ffc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
• SMILES (Canonical): CC(C=CC1(C(CC(=O)CC1(C)C)CO)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@@H](/C=C/[C@]1([C@@H](CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11-,13+,14+,15-,16+,17+,19+/m0/s1
• InChI Key: HNFCTWJBJGEYGD-XWBZBGDDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₉
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.20463259 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.40

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	97.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.23%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.59%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.51%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	84.76%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.71%	90.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.84%	86.92%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.68%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.01%	100.00%

Plants that contains it

• Laurus nobilis

Cross-Links

• PubChem: 11486522
• LOTUS: LTS0189987
• wikiData: Q105030835