Chromone

Details

• Internal ID: 03529a12-49c1-484c-8cbc-8644e3448321
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: chromen-4-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C=CO2
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C=CO2
• InChI: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChI Key: OTAFHZMPRISVEM-UHFFFAOYSA-N
• Popularity: 2,351 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₂
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.036779430 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.40

Synonyms

• 4H-Chromen-4-one
• 491-38-3
• 4H-1-Benzopyran-4-one
• 4-Chromone
• Chromen-4-one
• Benzo-gamma-pyrone
• 1-Benzopyran-4-one
• 1,4-benzopyrone
• 4H-Benzo(b)pyran-4-one
• 4-oxo-4H-1-benzopyran
• EINECS 207-737-9
• BRN 0114087
• UNII-20C556MJ76
• CHEBI:72013
• MFCD00024064
• 20C556MJ76
• 4H-benzo[b]pyran-4-one
• 5-17-10-00139 (Beilstein Handbook Reference)
• benzopyran-4-one
• Chromone-
• 4-chromenone
• Benz-g-pyrone
• chromone, 12
• Chromone, 99%
• Benzo-.gamma.-pyrone
• 3-dihydrochromen-4-one
• 4H-Chromen-4-one #
• SCHEMBL37994
• MLS002473394
• CHEMBL13311
• FC13
• SCHEMBL7566748
• BDBM24783
• DTXSID40197680
• chromen-4-one;4H-Chromen-4-one
• STL570254
• AKOS000521772
• CS-W005942
• GS-6824
• LS-53467
• SMR001397486
• SY020315
• A7362
• FT-0632217
• EN300-80154
• H10070
• A827660
• AF-407/03086014
• Q420156
• Z1218937140
• InChI=1/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1951	P21397	Monoamine oxidase A	39900 nM	IC50	PMID: 22850212

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.58%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.71%	85.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%

Plants that contains it

• Conioselinum anthriscoides
• Myroxylon peruiferum
• Saposhnikovia divaricata

Cross-Links

• PubChem: 10286
• NPASS: NPC279916
• ChEMBL: CHEMBL13311
• LOTUS: LTS0085606
• wikiData: Q420156