1-(6-Acetyl-5-hydroxy-1-benzofuran-2-yl)prop-1-enyl acetate

Details

• Internal ID: e06dc259-4896-4696-a056-b416751ad12c
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)prop-1-enyl acetate
• InChI: InChI=1S/C15H14O5/c1-4-13(19-9(3)17)15-6-10-5-12(18)11(8(2)16)7-14(10)20-15/h4-7,18H,1-3H3
• InChI Key: OFYVLOUXOCYQJR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8045	80.45%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7345	73.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.8879	88.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6521	65.21%
P-glycoprotein inhibitior	-	0.7077	70.77%
P-glycoprotein substrate	-	0.7605	76.05%
CYP3A4 substrate	-	0.5609	56.09%
CYP2C9 substrate	+	0.6101	61.01%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8423	84.23%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.6423	64.23%
CYP2D6 inhibition	-	0.9683	96.83%
CYP1A2 inhibition	+	0.7280	72.80%
CYP2C8 inhibition	-	0.6572	65.72%
CYP inhibitory promiscuity	-	0.5410	54.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.4403	44.03%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6915	69.15%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.5678	56.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4670	46.70%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.7063	70.63%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7153	71.53%
Acute Oral Toxicity (c)	II	0.4512	45.12%
Estrogen receptor binding	+	0.9262	92.62%
Androgen receptor binding	+	0.5602	56.02%
Thyroid receptor binding	-	0.6987	69.87%
Glucocorticoid receptor binding	+	0.5963	59.63%
Aromatase binding	+	0.7827	78.27%
PPAR gamma	+	0.5324	53.24%
Honey bee toxicity	-	0.8272	82.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.04%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.45%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.04%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.66%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.15%	96.95%

Plants that contains it

• Eupatorium cannabinum

Cross-Links

• PubChem: 163189791
• LOTUS: LTS0206620
• wikiData: Q105191469