1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl acetate

Details

• Internal ID: a1dba17f-975a-4150-a601-d0c461f330eb
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(6-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl acetate
• SMILES (Canonical): CC(C1=C(C=C2C(=C1)C=C(O2)C(=C)C)OC)OC(=O)C
• SMILES (Isomeric): CC(C1=C(C=C2C(=C1)C=C(O2)C(=C)C)OC)OC(=O)C
• InChI: InChI=1S/C16H18O4/c1-9(2)14-7-12-6-13(10(3)19-11(4)17)16(18-5)8-15(12)20-14/h6-8,10H,1H2,2-5H3
• InChI Key: DCCGSQYEIBJZHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.10
• 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	+	0.9960	99.60%
Caco-2	+	0.7074	70.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6005	60.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9247	92.47%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4519	45.19%
P-glycoprotein inhibitior	-	0.6351	63.51%
P-glycoprotein substrate	-	0.6354	63.54%
CYP3A4 substrate	-	0.5125	51.25%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	+	0.5760	57.60%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	+	0.7731	77.31%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	+	0.8962	89.62%
CYP2C8 inhibition	-	0.7644	76.44%
CYP inhibitory promiscuity	+	0.8682	86.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8925	89.25%
Carcinogenicity (trinary)	Non-required	0.4903	49.03%
Eye corrosion	-	0.9540	95.40%
Eye irritation	-	0.6014	60.14%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4313	43.13%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.6932	69.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4757	47.57%
Acute Oral Toxicity (c)	II	0.5702	57.02%
Estrogen receptor binding	+	0.6362	63.62%
Androgen receptor binding	-	0.5785	57.85%
Thyroid receptor binding	-	0.6059	60.59%
Glucocorticoid receptor binding	+	0.5941	59.41%
Aromatase binding	+	0.8193	81.93%
PPAR gamma	-	0.5507	55.07%
Honey bee toxicity	-	0.7641	76.41%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.40%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.67%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	81.72%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.31%	95.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.20%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	80.08%	94.73%

Plants that contains it

• Oxylobus adscendens

Cross-Links

• PubChem: 163042255
• LOTUS: LTS0043184
• wikiData: Q104975189