[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: 0bf6d517-106c-4737-a9cf-742d1dad2956
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES (Canonical): CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)COC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)COC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-4-16-30(47-11-17-29(43)45-9-8-33(16,17)44)53-32-25(41)27(49-14(3)36)26(48-13(2)35)20(52-32)12-46-28(42)15-6-5-7-18(21(15)37)50-31-24(40)23(39)22(38)19(10-34)51-31/h4-7,11,16,19-20,22-27,30-32,34,37-41,44H,1,8-10,12H2,2-3H3/t16-,19+,20+,22+,23-,24+,25+,26+,27+,30-,31+,32-,33+/m0/s1
• InChI Key: VYOJJIBIOPHKFY-RNJKJWPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.10

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
CHEMBL220	P22303	Acetylcholinesterase	99.03%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.27%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.13%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.70%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.68%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.56%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.55%	94.80%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.23%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.01%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.37%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.27%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.74%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.92%	96.61%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.00%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.89%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.77%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.68%	94.33%
CHEMBL3891	P07384	Calpain 1	80.62%	93.04%

Plants that contains it

• Gentiana straminea

Cross-Links

• PubChem: 102280043
• LOTUS: LTS0050671
• wikiData: Q105299112