7-Methoxy-8-(4-methylfuran-3-yl)chromen-2-one

Details

• Internal ID: 3938c30a-0737-455b-9252-6ab4483123ac
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-8-(4-methylfuran-3-yl)chromen-2-one
• SMILES (Canonical): CC1=COC=C1C2=C(C=CC3=C2OC(=O)C=C3)OC
• SMILES (Isomeric): CC1=COC=C1C2=C(C=CC3=C2OC(=O)C=C3)OC
• InChI: InChI=1S/C15H12O4/c1-9-7-18-8-11(9)14-12(17-2)5-3-10-4-6-13(16)19-15(10)14/h3-8H,1-2H3
• InChI Key: INZNSTVWSRDWLF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7185	71.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7259	72.59%
P-glycoprotein inhibitior	-	0.4778	47.78%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	-	0.5326	53.26%
CYP2C9 substrate	-	0.7403	74.03%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	+	0.7630	76.30%
CYP2C9 inhibition	+	0.9262	92.62%
CYP2C19 inhibition	+	0.9492	94.92%
CYP2D6 inhibition	-	0.5351	53.51%
CYP1A2 inhibition	+	0.9260	92.60%
CYP2C8 inhibition	-	0.5683	56.83%
CYP inhibitory promiscuity	+	0.8880	88.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.3662	36.62%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.7278	72.78%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4247	42.47%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.8916	89.16%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5716	57.16%
Acute Oral Toxicity (c)	III	0.4455	44.55%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.8099	80.99%
Thyroid receptor binding	+	0.5602	56.02%
Glucocorticoid receptor binding	+	0.8492	84.92%
Aromatase binding	+	0.9339	93.39%
PPAR gamma	+	0.5887	58.87%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9668	96.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.46%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.14%	96.67%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.99%	94.03%
CHEMBL2535	P11166	Glucose transporter	80.85%	98.75%

Plants that contains it

• Galipea panamensis

Cross-Links

• PubChem: 46831977
• LOTUS: LTS0149559
• wikiData: Q105116544