2-(2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	4e96e084-67d6-4ab0-9ebb-bf874ce3bc69
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name	2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate
SMILES (Canonical)	CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
SMILES (Isomeric)	CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI	InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3
InChI Key	IQTTZQQJJBEAIM-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₆O₅
Molecular Weight	288.29 g/mol
Exact Mass	288.09977361 g/mol
Topological Polar Surface Area (TPSA)	61.80 Å²
XlogP	2.50

Synonyms

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Compound NP-013129

CHEBI:182216

2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate

AKOS040738991

FT-0624032

2-(2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl)propan-2-yl acetate

2D Structure

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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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.17%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.72%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%

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.