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[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 55c76ee0-5d76-4215-9501-36bbe18fa5d4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O)O
InChI InChI=1S/C37H48O20/c1-16-26(44)28(46)31(49)36(52-16)57-33-32(56-25(43)10-6-18-3-7-20(40)8-4-18)24(15-51-35-30(48)29(47)27(45)23(14-38)54-35)55-37(34(33)53-17(2)39)50-12-11-19-5-9-21(41)22(42)13-19/h3-10,13,16,23-24,26-38,40-42,44-49H,11-12,14-15H2,1-2H3
InChI Key YCNBRFJZBICGJG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O20
Molecular Weight 812.80 g/mol
Exact Mass 812.27389392 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.69% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.85% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.01% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.15% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.01% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.79% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL3194 P02766 Transthyretin 92.95% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.45% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.39% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 91.55% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.16% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.08% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.39% 85.00%
CHEMBL4208 P20618 Proteasome component C5 85.26% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.31% 96.37%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.08% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.43% 80.78%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.19% 94.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75179327
LOTUS LTS0150435
wikiData Q105346365