8-methoxy-7-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one

Details

• Internal ID: da42eabf-a85e-4e8f-bc2f-a2cc58c5f312
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-methoxy-7-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one
• InChI: InChI=1S/C20H20O6/c1-12(10-15-11-13(2)20(22)25-15)8-9-24-16-6-4-14-5-7-17(21)26-18(14)19(16)23-3/h4-8,11,15H,9-10H2,1-3H3
• InChI Key: QUKDLMFYXITHBM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.7217	72.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7437	74.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8080	80.80%
P-glycoprotein inhibitior	+	0.8685	86.85%
P-glycoprotein substrate	-	0.6829	68.29%
CYP3A4 substrate	+	0.5602	56.02%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	+	0.6529	65.29%
CYP2C9 inhibition	-	0.7055	70.55%
CYP2C19 inhibition	+	0.6642	66.42%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	+	0.5263	52.63%
CYP2C8 inhibition	+	0.5927	59.27%
CYP inhibitory promiscuity	+	0.7143	71.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5893	58.93%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.8042	80.42%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8613	86.13%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7980	79.80%
skin sensitisation	-	0.7279	72.79%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7013	70.13%
Acute Oral Toxicity (c)	I	0.3421	34.21%
Estrogen receptor binding	+	0.8211	82.11%
Androgen receptor binding	+	0.7161	71.61%
Thyroid receptor binding	-	0.5404	54.04%
Glucocorticoid receptor binding	+	0.8660	86.60%
Aromatase binding	+	0.5401	54.01%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.8606	86.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	94.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.54%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.17%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.54%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.82%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.77%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.87%	98.75%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 73192496
• LOTUS: LTS0018889
• wikiData: Q105228247