3-(7-Methoxy-1-benzofuran-5-yl)prop-2-enal

Details

• Internal ID: 10f9de08-bb6a-4be6-baa5-86e23b7e215c
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3-(7-methoxy-1-benzofuran-5-yl)prop-2-enal
• SMILES (Canonical): COC1=C2C(=CC(=C1)C=CC=O)C=CO2
• SMILES (Isomeric): COC1=C2C(=CC(=C1)C=CC=O)C=CO2
• InChI: InChI=1S/C12H10O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-8H,1H3
• InChI Key: DERXCFWNEUEYDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.062994177 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.5000	50.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5974	59.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7119	71.19%
P-glycoprotein inhibitior	-	0.8815	88.15%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.5924	59.24%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.7933	79.33%
CYP3A4 inhibition	-	0.7998	79.98%
CYP2C9 inhibition	-	0.7361	73.61%
CYP2C19 inhibition	+	0.6464	64.64%
CYP2D6 inhibition	-	0.8688	86.88%
CYP1A2 inhibition	+	0.9416	94.16%
CYP2C8 inhibition	-	0.5787	57.87%
CYP inhibitory promiscuity	+	0.7411	74.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8986	89.86%
Carcinogenicity (trinary)	Warning	0.5959	59.59%
Eye corrosion	-	0.6600	66.00%
Eye irritation	+	0.8333	83.33%
Skin irritation	+	0.5130	51.30%
Skin corrosion	-	0.9725	97.25%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5548	55.48%
Micronuclear	+	0.7774	77.74%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.5434	54.34%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5638	56.38%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.8252	82.52%
Androgen receptor binding	+	0.6085	60.85%
Thyroid receptor binding	-	0.6336	63.36%
Glucocorticoid receptor binding	-	0.6933	69.33%
Aromatase binding	+	0.7566	75.66%
PPAR gamma	-	0.6265	62.65%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8940	89.40%

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	95.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.42%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.06%	99.17%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 74376492
• LOTUS: LTS0115359
• wikiData: Q104977461