[4-(5-Formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl] acetate

Details

• Internal ID: d52cdc4c-58ef-4eef-8bff-1886fcf7fdc0
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: [4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl] acetate
• SMILES (Canonical): CC1=C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC(=O)C)OC
• SMILES (Isomeric): CC1=C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC(=O)C)OC
• InChI: InChI=1S/C20H18O6/c1-11-15-7-13(10-21)8-18(24-4)20(15)26-19(11)14-5-6-16(25-12(2)22)17(9-14)23-3/h5-10H,1-4H3
• InChI Key: AEJKWMJVHWOYBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 75.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 6
• 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	+	0.9926	99.26%
Caco-2	+	0.7730	77.30%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7215	72.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7992	79.92%
P-glycoprotein inhibitior	+	0.8717	87.17%
P-glycoprotein substrate	-	0.6932	69.32%
CYP3A4 substrate	+	0.5629	56.29%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.5429	54.29%
CYP2C9 inhibition	+	0.7142	71.42%
CYP2C19 inhibition	+	0.5374	53.74%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	+	0.9119	91.19%
CYP2C8 inhibition	+	0.7933	79.33%
CYP inhibitory promiscuity	+	0.7685	76.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9353	93.53%
Carcinogenicity (trinary)	Warning	0.3744	37.44%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.7992	79.92%
Skin irritation	-	0.8426	84.26%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7102	71.02%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	+	0.6659	66.59%
skin sensitisation	-	0.9127	91.27%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7230	72.30%
Acute Oral Toxicity (c)	III	0.5049	50.49%
Estrogen receptor binding	+	0.9150	91.50%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.6819	68.19%
Glucocorticoid receptor binding	+	0.9180	91.80%
Aromatase binding	+	0.5416	54.16%
PPAR gamma	+	0.6724	67.24%
Honey bee toxicity	-	0.7462	74.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.88%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.19%	98.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.18%	87.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.95%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.61%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.00%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.91%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.19%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.90%	97.28%

Plants that contains it

• Pinus taeda

Cross-Links

• PubChem: 101932970
• LOTUS: LTS0174895
• wikiData: Q104910098