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Malonylshisonin

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 98730281-d628-450e-a6e7-5ddde5b01fe7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
IUPAC Name 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
InChI InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChI Key HCZDGTUAMVKZNE-KMKFZPLVSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H39O21+
Molecular Weight 843.70 g/mol
Exact Mass 843.19838325 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP 0.00

Synonyms

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CHEBI:80435
Q23055392
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

2D Structure

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2D Structure of Malonylshisonin

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 99.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.23% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.45% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.20% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.45% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.27% 99.17%
CHEMBL3194 P02766 Transthyretin 93.06% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.90% 96.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.81% 83.00%
CHEMBL2581 P07339 Cathepsin D 87.14% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.74% 91.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.57% 89.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.10% 95.83%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.05% 97.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.99% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.53% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.40% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.20% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.10% 94.33%

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.
Perilla frutescens
Perilla frutescens var. frutescens

Cross-Links

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PubChem 11972402
LOTUS LTS0274063
wikiData Q23055392