7-(3-Methylbut-2-enoxy)-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one

Details

• Internal ID: bacaa75c-9697-4606-a057-99fa738bb9d8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-(3-methylbut-2-enoxy)-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one
• SMILES (Canonical): CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)C3C(O3)C(=C)C)C
• SMILES (Isomeric): CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)C3C(O3)C(=C)C)C
• InChI: InChI=1S/C19H20O4/c1-11(2)9-10-21-14-7-5-13-6-8-15(20)22-18(13)16(14)19-17(23-19)12(3)4/h5-9,17,19H,3,10H2,1-2,4H3
• InChI Key: JPRAVYZSPBYWTM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 4.10

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
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	93.59%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.65%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.58%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.21%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%

Plants that contains it

• Angostura trifoliata
• Galipea trifoliata

Cross-Links

• PubChem: 163007515
• LOTUS: LTS0223548
• wikiData: Q104375385