1-(6,7-Dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone

Details

• Internal ID: 0fe7091b-b68a-4d2c-9031-b33dc113b3ac
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 1-(6,7-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
• InChI: InChI=1S/C15H18O4/c1-8(2)12-7-10-6-11(9(3)16)14(17-4)15(18-5)13(10)19-12/h6,12H,1,7H2,2-5H3
• InChI Key: NVPUXAHVXHCODZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8229	82.29%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5696	56.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7486	74.86%
P-glycoprotein inhibitior	-	0.8244	82.44%
P-glycoprotein substrate	-	0.8718	87.18%
CYP3A4 substrate	-	0.5143	51.43%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7156	71.56%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	+	0.7468	74.68%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	+	0.8845	88.45%
CYP2C8 inhibition	-	0.9056	90.56%
CYP inhibitory promiscuity	+	0.7704	77.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9579	95.79%
Eye irritation	+	0.8282	82.82%
Skin irritation	-	0.7277	72.77%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7330	73.30%
Micronuclear	-	0.5082	50.82%
Hepatotoxicity	+	0.5034	50.34%
skin sensitisation	-	0.6141	61.41%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7696	76.96%
Acute Oral Toxicity (c)	II	0.5962	59.62%
Estrogen receptor binding	-	0.7182	71.82%
Androgen receptor binding	-	0.6638	66.38%
Thyroid receptor binding	+	0.5558	55.58%
Glucocorticoid receptor binding	-	0.6696	66.96%
Aromatase binding	-	0.6217	62.17%
PPAR gamma	-	0.6152	61.52%
Honey bee toxicity	-	0.7831	78.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.79%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.10%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.12%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.00%	91.49%

Plants that contains it

• Symphyopappus reticulatus

Cross-Links

• PubChem: 163033909
• LOTUS: LTS0206600
• wikiData: Q105186365