[5-(Acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

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Internal ID 7d9801c8-2cef-42e1-bba4-475960bb42f9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
InChI InChI=1S/C29H36O17/c1-14(30)39-12-21-25(42-16(3)32)26(43-17(4)33)24(37)28(44-21)46-29(13-41-15(2)31)27(38)23(36)20(45-29)11-40-22(35)10-7-18-5-8-19(34)9-6-18/h5-10,20-21,23-28,34,36-38H,11-13H2,1-4H3
InChI Key TWXLNQHRCVWVAT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O17
Molecular Weight 656.60 g/mol
Exact Mass 656.19524968 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(Acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 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 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.12% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.56% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.67% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.98% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.38% 89.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.00% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.93% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.23% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.11% 97.28%
CHEMBL2581 P07339 Cathepsin D 82.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.58% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.42% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.22% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.95% 85.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Prunus mume

Cross-Links

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PubChem 73809289
LOTUS LTS0237966
wikiData Q105266190