(2S,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S)-1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 40784d59-389e-4793-b499-1aff062a6af0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S)-1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=CC(CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O
• SMILES (Isomeric): CC1=C[C@H](CC([C@]1(CC[C@@H](C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O
• InChI: InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11-17,20-25H,5-6,8-9H2,1-4H3/t11-,12-,13-,14-,15+,16-,17+,19-/m1/s1
• InChI Key: PKDTXFWHZWYNAH-ZABHBOMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₈
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.22536804 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.45%	83.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.61%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	89.10%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.50%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.24%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.10%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.24%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.78%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 163037454
• LOTUS: LTS0197387
• wikiData: Q105210356