4-Methoxyfuro[2,3-b]chromen-7-one

Details

• Internal ID: d7fd8042-5718-4fa3-87be-045ea47fd335
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4-methoxyfuro[2,3-b]chromen-7-one
• SMILES (Canonical): COC1=C2C=CC(=O)C=C2OC3=C1C=CO3
• SMILES (Isomeric): COC1=C2C=CC(=O)C=C2OC3=C1C=CO3
• InChI: InChI=1S/C12H8O4/c1-14-11-8-3-2-7(13)6-10(8)16-12-9(11)4-5-15-12/h2-6H,1H3
• InChI Key: MULOFMBAFZELGL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₄
• Molecular Weight: 216.19 g/mol
• Exact Mass: 216.04225873 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.6343	63.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9904	99.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8004	80.04%
P-glycoprotein inhibitior	-	0.8356	83.56%
P-glycoprotein substrate	-	0.8095	80.95%
CYP3A4 substrate	-	0.5159	51.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	+	0.6935	69.35%
CYP2C9 inhibition	+	0.8927	89.27%
CYP2C19 inhibition	+	0.9463	94.63%
CYP2D6 inhibition	+	0.7997	79.97%
CYP1A2 inhibition	+	0.9849	98.49%
CYP2C8 inhibition	-	0.6050	60.50%
CYP inhibitory promiscuity	+	0.7908	79.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Warning	0.3703	37.03%
Eye corrosion	-	0.8166	81.66%
Eye irritation	+	0.5795	57.95%
Skin irritation	-	0.6256	62.56%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5100	51.00%
Micronuclear	+	0.7581	75.81%
Hepatotoxicity	+	0.6948	69.48%
skin sensitisation	-	0.7871	78.71%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6523	65.23%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.8399	83.99%
Androgen receptor binding	+	0.8559	85.59%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	+	0.7501	75.01%
Aromatase binding	+	0.8960	89.60%
PPAR gamma	+	0.7300	73.00%
Honey bee toxicity	-	0.8832	88.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8185	81.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.97%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	91.89%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.24%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.07%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.51%	89.00%
CHEMBL2535	P11166	Glucose transporter	87.08%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.16%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.01%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.35%	93.65%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 132531398
• LOTUS: LTS0090213
• wikiData: Q105172525