(E)-4-[(1S,4S,6R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

Details

• Internal ID: d264ae1b-1a4e-4d28-a84c-60b00bdefecb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (E)-4-[(1S,4S,6R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
• SMILES (Canonical): CC1CC(CC(C1(C=CC(=O)C)O)(C)C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
• InChI: InChI=1S/C24H40O12/c1-12-7-14(8-22(3,4)24(12,32)6-5-13(2)26)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12,14-21,25,27-32H,7-11H2,1-4H3/b6-5+/t12-,14+,15-,16-,17+,18-,19+,20-,21-,23-,24-/m1/s1
• InChI Key: CJUNXUOKDZNOLO-GZPNCSACSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₁₂
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.25197671 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -2.10

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	97.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.80%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.24%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.56%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.10%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.57%	92.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.54%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.56%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.66%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.35%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.89%	92.32%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.39%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.75%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.58%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44448280
• LOTUS: LTS0204982
• wikiData: Q104961714