2H-1-Benzopyran-2-one, 3,7-dimethoxy-

Details

• Internal ID: fda6d78f-524c-4136-9ec2-2304ded832c0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3,7-dimethoxychromen-2-one
• SMILES (Canonical): COC1=CC2=C(C=C1)C=C(C(=O)O2)OC
• SMILES (Isomeric): COC1=CC2=C(C=C1)C=C(C(=O)O2)OC
• InChI: InChI=1S/C11H10O4/c1-13-8-4-3-7-5-10(14-2)11(12)15-9(7)6-8/h3-6H,1-2H3
• InChI Key: IAFJNCMUCQDWCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2H-1-Benzopyran-2-one, 3,7-dimethoxy-
• Coumarin, 3,7-dimethoxy-
• 29076-68-4
• SCHEMBL15842248
• DTXSID30346125
• IAFJNCMUCQDWCR-UHFFFAOYSA-N
• 3,7-Dimethoxy-2H-chromen-2-one #
• Q63408789

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.7675	76.75%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5670	56.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9894	98.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6314	63.14%
P-glycoprotein inhibitior	-	0.8649	86.49%
P-glycoprotein substrate	-	0.9094	90.94%
CYP3A4 substrate	-	0.5991	59.91%
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	-	0.8756	87.56%
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	+	0.9725	97.25%
Skin irritation	-	0.6512	65.12%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6162	61.62%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7185	71.85%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4600	46.00%
Acute Oral Toxicity (c)	II	0.7448	74.48%
Estrogen receptor binding	+	0.5573	55.73%
Androgen receptor binding	+	0.6521	65.21%
Thyroid receptor binding	-	0.7826	78.26%
Glucocorticoid receptor binding	-	0.6720	67.20%
Aromatase binding	+	0.7833	78.33%
PPAR gamma	-	0.5924	59.24%
Honey bee toxicity	-	0.9216	92.16%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9374	93.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.40%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.17%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL4531	P17931	Galectin-3	80.36%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.32%	94.73%

Plants that contains it

• Kaempferia galanga

Cross-Links

• PubChem: 609836
• NPASS: NPC155181