Chalcone

Details

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Internal ID c5470d2b-a196-4f3a-9225-26c64c31c4b9
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones
IUPAC Name (E)-1,3-diphenylprop-2-en-1-one
SMILES (Canonical) C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
SMILES (Isomeric) C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
InChI Key DQFBYFPFKXHELB-VAWYXSNFSA-N
Popularity 9,578 references in papers

Physical and Chemical Properties

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Molecular Formula C15H12O
Molecular Weight 208.25 g/mol
Exact Mass 208.088815002 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.10

Synonyms

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trans-Chalcone
(E)-Chalcone
614-47-1
94-41-7
Benzalacetophenone
Benzylideneacetophenone
Chalkone
Phenyl styryl ketone
Cinnamophenone
2-Benzalacetophenone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Chalcone

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
CHEMBL1293236 P46063 ATP-dependent DNA helicase Q1 4466.8 nM
Potency
via CMAUP
CHEMBL1293224 P10636 Microtubule-associated protein tau 14125.4 nM
Potency
via CMAUP
CHEMBL2039 P27338 Monoamine oxidase B 1410 nM
1412537.54 nM
IC50
IC50
PMID: 19378991
PMID: 24169316
CHEMBL1293235 P02545 Prelamin-A/C 22387.2 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.90% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.58% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.65% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.80% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.69% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.26% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.86% 91.11%

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.
Calamus draco
Tilia tomentosa
Xanthorrhoea johnsonii

Cross-Links

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PubChem 637760
NPASS NPC71664
ChEMBL CHEMBL7976
LOTUS LTS0137687
wikiData Q899416