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

Details

• Internal ID: 52340001-c71f-45a1-a5cc-aec984e3d89b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-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)CO)OCCC4=CC(=C(C=C4)O)OC)O)OC5C(C(C(CO5)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)OCCC4=CC(=C(C=C4)O)OC)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
• InChI: InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-20(39)23(13-18)48-3)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)22(12-17)47-2/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1
• InChI Key: AAOCXZJHLNLFPJ-DQTDZZOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₉
• Molecular Weight: 784.80 g/mol
• Exact Mass: 784.27897930 g/mol
• Topological Polar Surface Area (TPSA): 282.00 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	99.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.47%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.93%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.24%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.88%	86.92%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL3194	P02766	Transthyretin	90.28%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.18%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.00%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.68%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.80%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.50%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.36%	91.71%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.50%	90.71%

Plants that contains it

• Marrubium velutinum

Cross-Links

• PubChem: 163186309
• LOTUS: LTS0073660
• wikiData: Q104908248