7,8-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	be241b72-e8d4-4808-9875-d37a44533156
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name	7,8-dimethoxychromen-2-one
SMILES (Canonical)	COC1=C(C2=C(C=C1)C=CC(=O)O2)OC
SMILES (Isomeric)	COC1=C(C2=C(C=C1)C=CC(=O)O2)OC
InChI	InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3
InChI Key	CHBBSMUTOCUVDW-UHFFFAOYSA-N
Popularity	16 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
Atomic LogP (AlogP)	1.81
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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2445-80-9

Daphnetin dimethyl ether

7,8-dimethoxychromen-2-one

2H-1-Benzopyran-2-one,7,8-dimethoxy-

2H-1-Benzopyran-2-one, 7,8-dimethoxy-

Di-O-methyl-esculetin

7,8-dimethoxy-coumarin

SCHEMBL3362753

DTXSID70179212

CHBBSMUTOCUVDW-UHFFFAOYSA-N

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 (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.8001	80.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5670	56.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9894	98.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8130	81.30%
P-glycoprotein inhibitior	-	0.9055	90.55%
P-glycoprotein substrate	-	0.9710	97.10%
CYP3A4 substrate	-	0.6838	68.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8151	81.51%
CYP3A4 inhibition	-	0.5902	59.02%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	+	0.5821	58.21%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	+	0.9766	97.66%
CYP2C8 inhibition	-	0.8542	85.42%
CYP inhibitory promiscuity	+	0.6391	63.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5973	59.73%
Eye corrosion	-	0.9235	92.35%
Eye irritation	+	0.8932	89.32%
Skin irritation	-	0.6512	65.12%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5061	50.61%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5585	55.85%
Acute Oral Toxicity (c)	II	0.7448	74.48%
Estrogen receptor binding	-	0.5461	54.61%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	-	0.7657	76.57%
Glucocorticoid receptor binding	-	0.6693	66.93%
Aromatase binding	+	0.6969	69.69%
PPAR gamma	-	0.6911	69.11%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9374	93.74%

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	89.30%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.35%	94.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.83%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.80%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.55%	98.95%

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.