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

Details

• Internal ID: 98ae1cdc-d368-4547-8309-97df07ee9613
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=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]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@H]([C@@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-4-7-20(38)22(12-18)47-2)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-3-6-19(37)21(39)11-17/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+/m1/s1
• InChI Key: RXDDCGCFNNKGCJ-BKPFSLNHSA-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	99.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.50%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.52%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.81%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.64%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.82%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.81%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.67%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.50%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.02%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	84.77%	93.18%
CHEMBL4208	P20618	Proteasome component C5	84.72%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.55%	80.78%
CHEMBL3194	P02766	Transthyretin	82.43%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	82.37%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.81%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.31%	96.90%

Plants that contains it

• Phlomoides rotata

Cross-Links

• PubChem: 163195437
• LOTUS: LTS0004705
• wikiData: Q105246941