(2R,3R,4S,5R,6R)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: f3e23725-f457-4bcd-a7d9-deb09f3b0cdf
• 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)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)CCC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
• SMILES (Isomeric): CC1=C(C(C[C@H](C1)O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O
• InChI: InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18+,19+,20+,21-,22-,23-/m1/s1
• InChI Key: FPTKMDRCLRQTLK-MROLOGIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₁₁
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.27271215 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.80

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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.74%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.32%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.74%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.21%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	80.49%	95.00%

Plants that contains it

• Salacia chinensis

Cross-Links

• PubChem: 163045462
• LOTUS: LTS0078526
• wikiData: Q104999381