(4R)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: d550f59d-9715-4fac-bc8b-7a53d1d8aee0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (4R)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)(C)C
• InChI: InChI=1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13-,15+,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1
• InChI Key: IDPRQTHSAHGSDW-XKPOWGGOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₁₁
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.24141202 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -1.20

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	98.73%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.29%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.05%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.81%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.09%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.39%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.62%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.32%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.47%	91.07%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.37%	97.47%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.73%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.28%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.07%	97.14%

Plants that contains it

• Salvia nemorosa
• Trifolium alexandrinum

Cross-Links

• PubChem: 95224721
• LOTUS: LTS0058484
• wikiData: Q105111457