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

Details

• Internal ID: 10991cbb-a9ca-488d-a152-7f5e684f048f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-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)OC)O)O)OC(=O)C)OC(=O)C)OC5C(C(C(C(O5)CO)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)OC)O)O)OC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C41H54O22/c1-18-34(62-40-32(51)31(50)30(49)27(16-42)59-40)37(57-19(2)44)38(58-20(3)45)41(56-18)63-36-33(52)39(55-13-12-22-7-10-25(53-4)24(47)14-22)60-28(17-43)35(36)61-29(48)11-8-21-6-9-23(46)26(15-21)54-5/h6-11,14-15,18,27-28,30-43,46-47,49-52H,12-13,16-17H2,1-5H3/b11-8+/t18-,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-/m0/s1
• InChI Key: LLFDQCBULHRKSQ-YLKCUVFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₄O₂₂
• Molecular Weight: 898.90 g/mol
• Exact Mass: 898.31067335 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -0.30

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	99.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.40%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.97%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.32%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL3194	P02766	Transthyretin	93.99%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.31%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.96%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.91%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.53%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.38%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.21%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.49%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.58%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%

Plants that contains it

• Premna odorata

Cross-Links

• PubChem: 101936601
• LOTUS: LTS0084259
• wikiData: Q105153477