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[(2R,3S,4R,5R,6S)-6-[[(6S,7R,8S,16S,17R,18S)-7,17-bis(ethenyl)-2,12-dioxo-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-dien-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-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 e0b54f98-f886-47df-8608-0cc0838e6a85
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name [(2R,3S,4R,5R,6S)-6-[[(6S,7R,8S,16S,17R,18S)-7,17-bis(ethenyl)-2,12-dioxo-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-dien-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50O20/c1-3-21-23-11-13-53-37(52)26-18-56-39(61-41-34(50)32(48)35(28(16-43)58-41)59-29(45)10-7-19-5-8-20(44)9-6-19)22(4-2)24(26)12-14-54-36(51)25(23)17-55-38(21)60-40-33(49)31(47)30(46)27(15-42)57-40/h3-10,17-18,21-24,27-28,30-35,38-44,46-50H,1-2,11-16H2/b10-7+/t21-,22-,23+,24+,27-,28-,30-,31+,32-,33-,34-,35-,38+,39+,40+,41+/m1/s1
InChI Key XTIVTHSZNXQVTN-VUCHYKGFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50O20
Molecular Weight 862.80 g/mol
Exact Mass 862.28954398 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-6-[[(6S,7R,8S,16S,17R,18S)-7,17-bis(ethenyl)-2,12-dioxo-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-dien-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-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 97.98% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.56% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.65% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.72% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.85% 89.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.79% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.31% 96.00%
CHEMBL2581 P07339 Cathepsin D 87.80% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.87% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.69% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.36% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.46% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.56% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.07% 94.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.00% 95.83%

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 102123706
LOTUS LTS0076399
wikiData Q104392820