[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 69a69bd1-8b88-4837-b968-fa8024bff87a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)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)OC)CO[C@H]4[C@@H]([C@@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-15-25(41)27(43)29(45)35(51-15)54-32-30(46)34(48-10-9-17-3-6-18(36)20(38)11-17)52-23(14-50-33-28(44)26(42)21(39)13-49-33)31(32)53-24(40)8-5-16-4-7-19(37)22(12-16)47-2/h3-8,11-12,15,21,23,25-39,41-46H,9-10,13-14H2,1-2H3/b8-5-/t15-,21-,23+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1
• InChI Key: RNIOTCRMLGGHMI-SESRLYTQSA-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: -1.70

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	99.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.21%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.14%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.68%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.16%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.83%	99.17%
CHEMBL3194	P02766	Transthyretin	91.54%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.92%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.32%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.24%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.21%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.33%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.47%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.30%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.07%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.47%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.57%	92.94%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.39%	85.31%

Plants that contains it

• Scrophularia nodosa

Cross-Links

• PubChem: 163073028
• LOTUS: LTS0122919
• wikiData: Q105241375