5,7-Dimethoxycoumarin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	20abb476-29e5-4850-9e12-ec93a486ea0c
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name	5,7-dimethoxychromen-2-one
SMILES (Canonical)	COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
SMILES (Isomeric)	COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
InChI	InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
InChI Key	NXJCRELRQHZBQA-UHFFFAOYSA-N
Popularity	208 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₀O₄
Molecular Weight	206.19 g/mol
Exact Mass	206.05790880 g/mol
Topological Polar Surface Area (TPSA)	44.80 Å²
XlogP	1.90

Synonyms

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5,7-Dimethoxycoumarin

487-06-9

Limettin

5,7-Dimethoxy-2H-chromen-2-one

Citroptene

Limetin

Citraptene

2H-1-Benzopyran-2-one, 5,7-dimethoxy-

5,7-dimethoxychromen-2-one

5,7-Dimethoxy-2-benzopyrone

There are more than 10 synonyms. If you wish to see them all click here.

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	15848.9 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	28183.8 nM	Potency	via CMAUP
CHEMBL2524	P06280	Alpha-galactosidase A	14125.4 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	31622.8 nM 31622.8 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	25118.9 nM	Potency	via CMAUP
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	39.8 nM 39.8 nM	Potency Potency	via Super-PRED via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	3162.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.78%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.00%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	84.80%	93.31%
CHEMBL2535	P11166	Glucose transporter	83.53%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%

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.

Adenia fruticosa

Artemisia alpina

Bidens andicola

Boenninghausenia albiflora

Brandegea bigelovii

Bunium paucifolium

Bupleurum salicifolium