7-[(3,3-Dimethyloxiran-2-yl)methoxy]chromen-2-one

Details

• Internal ID: 639f3f59-ac04-4444-9a43-5db5cdb9bce6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(3,3-dimethyloxiran-2-yl)methoxy]chromen-2-one
• SMILES (Canonical): CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C
• SMILES (Isomeric): CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C
• InChI: InChI=1S/C14H14O4/c1-14(2)12(18-14)8-16-10-5-3-9-4-6-13(15)17-11(9)7-10/h3-7,12H,8H2,1-2H3
• InChI Key: OYJRDMKKJNJGCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.20

Synonyms

There are no found synonyms.

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
CHEMBL2039	P27338	Monoamine oxidase B	98.67%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.44%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.91%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.51%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.47%	95.56%

Plants that contains it

• Coleonema album
• Ligusticum lucidum

Cross-Links

• PubChem: 131843743
• LOTUS: LTS0091629
• wikiData: Q105203359