[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 359568f7-8725-4e5e-a3e0-673ad26ac196
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-16-25(41)27(43)28(44)32(51-16)53-29-26(42)23(13-49-24(40)8-5-17-4-7-20(38)22(12-17)47-2)52-33(48-10-9-18-3-6-19(37)21(39)11-18)30(29)54-34-31(45)35(46,14-36)15-50-34/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+/m0/s1
• InChI Key: SSINDPAYUSUNDH-LNWDCYBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.40

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	99.80%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.16%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.61%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.93%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	93.82%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.25%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.26%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.39%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.13%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.86%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.65%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.33%	95.89%
CHEMBL3194	P02766	Transthyretin	88.09%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.37%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.37%	95.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.36%	80.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.52%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.24%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.18%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.85%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.52%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.17%	96.95%

Plants that contains it

• Markhamia lutea
• Markhamia stipulata
• Newbouldia laevis

Cross-Links

• PubChem: 10605213
• LOTUS: LTS0256105
• wikiData: Q105259693