(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 0355690b-7f77-450c-a45e-35ad29a77af3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C=CC12C(CC(CC1(O2)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)(C)C)O
• SMILES (Isomeric): C[C@@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O
• InChI: InChI=1S/C24H40O12/c1-12(26)5-6-24-21(2,3)7-13(8-22(24,4)36-24)34-19-17(29)16(28)15(27)14(35-19)9-32-20-18(30)23(31,10-25)11-33-20/h5-6,12-20,25-31H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23+,24-/m0/s1
• InChI Key: DWHAWKVKIJBMBD-UGWQYVFXSA-N
• Popularity: 1 reference 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): 191.00 Ų
• XlogP: -2.30

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	97.72%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.27%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.70%	83.57%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.74%	92.32%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.97%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	88.04%	91.49%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.67%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.73%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.64%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.00%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.80%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.75%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	80.74%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.59%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.57%	94.45%

Plants that contains it

• Carallia brachiata

Cross-Links

• PubChem: 162874340
• LOTUS: LTS0094419
• wikiData: Q104990534