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6-Methoxymethyleugenin

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 2872b9c3-f1fe-4455-acec-8a6bfffdcc35
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one
SMILES (Canonical) CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)COC)O
SMILES (Isomeric) CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)COC)O
InChI InChI=1S/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H3
InChI Key QVJKPZADVVATSS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H14O5
Molecular Weight 250.25 g/mol
Exact Mass 250.08412354 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 1.70

Synonyms

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CHEMBL463447
5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one
5-Hydroxy-7-methoxy-6-methoxymethyl-2-methyl-chromen-4-one
5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-4H-chromen-4-one
4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-
InChI=1/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H

2D Structure

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2D Structure of 6-Methoxymethyleugenin

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 97.30% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.40% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 92.84% 94.73%
CHEMBL2581 P07339 Cathepsin D 92.12% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.42% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.86% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.20% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.52% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.93% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.64% 86.92%
CHEMBL3194 P02766 Transthyretin 81.51% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.92% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.82% 93.99%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.24% 94.42%

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 637447
LOTUS LTS0055959
wikiData Q77382380