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[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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 0dff3647-d92d-4ede-87b6-9ef74ab1422d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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)OC(=O)C)OC(=O)C)OC(=O)C
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)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C43H54O23/c1-19-35(59-20(2)45)37(60-21(3)46)40(62-23(5)48)43(58-19)66-38-36(65-31(52)13-9-24-6-10-26(49)11-7-24)30(18-57-41-34(55)33(54)32(53)29(17-44)63-41)64-42(39(38)61-22(4)47)56-15-14-25-8-12-27(50)28(51)16-25/h6-13,16,19,29-30,32-44,49-51,53-55H,14-15,17-18H2,1-5H3
InChI Key RXNLEZWNLDZDHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54O23
Molecular Weight 938.90 g/mol
Exact Mass 938.30558797 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 0.60

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]-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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 99.63% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.89% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.76% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.59% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.39% 96.00%
CHEMBL3194 P02766 Transthyretin 92.29% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 91.61% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.37% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.74% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.58% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.51% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.57% 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%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.96% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.04% 97.36%

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 73818352
LOTUS LTS0098912
wikiData Q105247175