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Infectopyrone

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 957ca897-d404-4f07-bdb9-ad441ef5068f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16)/b8-6+,9-5+
InChI Key PKDNRNGILXMLIA-RFSWUZDDSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C14H16O5
Molecular Weight 264.27 g/mol
Exact Mass 264.09977361 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.70

Synonyms

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PKDNRNGILXMLIA-RFSWUZDDSA-
CHEBI:204504
DTXSID901017506
(2E,4E)-5-(4-methoxy-3-methyl-2-oxo-2H-pyran-6-yl)-3-methylhexa-2,4-dienoic acid
590409-70-4
(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid
5-(4-methoxy-5-methyl-6-oxo-6H-pyran-2-yl)-3-methylhexa-2,4-dienoic acid
InChI=1/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16)/b8-6+,9-5+

2D Structure

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2D Structure of Infectopyrone

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.33% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.19% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.12% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.08% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.48% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 88.49% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.14% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.11% 89.00%
CHEMBL1255126 O15151 Protein Mdm4 82.66% 90.20%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.10% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 11043633
LOTUS LTS0041579
wikiData Q77386267