4-Chromanone

Details

• Internal ID: 27b0203c-9e4e-4d83-98c9-6f0bebb99afa
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2,3-dihydrochromen-4-one
• SMILES (Canonical): C1COC2=CC=CC=C2C1=O
• SMILES (Isomeric): C1COC2=CC=CC=C2C1=O
• InChI: InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
• InChI Key: MSTDXOZUKAQDRL-UHFFFAOYSA-N
• Popularity: 221 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₂
• Molecular Weight: 148.16 g/mol
• Exact Mass: 148.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.40

Synonyms

• 491-37-2
• Chroman-4-one
• Chromanone
• 4H-1-Benzopyran-4-one, 2,3-dihydro-
• 2,3-dihydrochromen-4-one
• 2,3-Dihydro-4H-chromen-4-one
• 2,3-Dihydro-1-benzopyran-4-one
• 1341-36-2
• MFCD00006840
• Isochromanone
• 2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE
• 3,4-dihydro-2H-1-benzopyran-4-one
• EINECS 207-736-3
• dihydrochromone
• 4-chromanon
• 4-Chromanone, 97%
• 2H-[1]benzopyran-4-one
• 2H-Chromen-4(3H)-one
• SCHEMBL28794
• 2,3-Dihydro-4-benzopyranone
• CHEMBL453987
• DTXSID3060081
• CHEBI:180567
• 2,3-Dihydro-2-benzopyran-4-one
• 3,4-dihydro-2H-benzopyran-4-one
• BCP06538
• STR01088
• 2,3-Dihydro-4H-chromen-4-one #
• NSC174058
• AKOS000120888
• AB00814
• AC-3079
• BS-3822
• CS-W007464
• NSC 174058
• NSC-174058
• BP-12827
• SY003783
• AM20040557
• C1175
• FT-0618277
• EN300-18584
• AB-131/40347218
• J-200067
• Z85920466
• F0001-1283
• InChI=1/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.82%	91.11%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	86.84%	92.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.05%	88.84%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.23%	93.40%

Plants that contains it

• Lasiolaena morii

Cross-Links

• PubChem: 68110
• LOTUS: LTS0178606
• wikiData: Q72460786