5-Prop-1-enyl-2-(2,4,5-trimethoxyphenyl)-1-benzofuran

Details

• Internal ID: acdf56fa-7123-4973-984e-b429849c4792
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-prop-1-enyl-2-(2,4,5-trimethoxyphenyl)-1-benzofuran
• InChI: InChI=1S/C20H20O4/c1-5-6-13-7-8-16-14(9-13)10-18(24-16)15-11-19(22-3)20(23-4)12-17(15)21-2/h5-12H,1-4H3
• InChI Key: ZVDQMUSBHSBFLK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 40.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9393	93.93%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5942	59.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8682	86.82%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8728	87.28%
P-glycoprotein inhibitior	+	0.9471	94.71%
P-glycoprotein substrate	-	0.6970	69.70%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.7145	71.45%
CYP3A4 inhibition	+	0.7385	73.85%
CYP2C9 inhibition	-	0.5460	54.60%
CYP2C19 inhibition	+	0.8340	83.40%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	+	0.9033	90.33%
CYP2C8 inhibition	+	0.7541	75.41%
CYP inhibitory promiscuity	+	0.9717	97.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Danger	0.4852	48.52%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.7422	74.22%
Skin irritation	-	0.8078	80.78%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8988	89.88%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.6534	65.34%
skin sensitisation	-	0.7996	79.96%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6972	69.72%
Acute Oral Toxicity (c)	II	0.4899	48.99%
Estrogen receptor binding	+	0.9462	94.62%
Androgen receptor binding	+	0.8714	87.14%
Thyroid receptor binding	+	0.7859	78.59%
Glucocorticoid receptor binding	+	0.8843	88.43%
Aromatase binding	+	0.7286	72.86%
PPAR gamma	+	0.6890	68.90%
Honey bee toxicity	-	0.8262	82.62%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.54%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL2487	P05067	Beta amyloid A4 protein	91.36%	96.74%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.03%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.86%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	87.56%	95.12%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.70%	89.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.70%	97.21%
CHEMBL1907	P15144	Aminopeptidase N	84.56%	93.31%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.15%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL3194	P02766	Transthyretin	82.16%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.68%	96.95%
CHEMBL2535	P11166	Glucose transporter	80.85%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.16%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162906757
• LOTUS: LTS0066048
• wikiData: Q105384224