2-Acetyl-9-methylfuro[3,2-c]chromen-4-one

Details

• Internal ID: 35a75c50-afc8-467a-88ba-3ae78d0100d1
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 2-acetyl-9-methylfuro[3,2-c]chromen-4-one
• InChI: InChI=1S/C14H10O4/c1-7-4-3-5-10-12(7)13-9(14(16)18-10)6-11(17-13)8(2)15/h3-6H,1-2H3
• InChI Key: QZSWQZATUQOFHE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₄
• Molecular Weight: 242.23 g/mol
• Exact Mass: 242.05790880 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.05
• 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	+	0.9783	97.83%
Caco-2	+	0.7443	74.43%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6717	67.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	-	0.2255	22.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7724	77.24%
P-glycoprotein inhibitior	-	0.7788	77.88%
P-glycoprotein substrate	-	0.8464	84.64%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	-	0.7792	77.92%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	+	0.6859	68.59%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.5963	59.63%
CYP2D6 inhibition	-	0.7348	73.48%
CYP1A2 inhibition	+	0.7062	70.62%
CYP2C8 inhibition	-	0.8315	83.15%
CYP inhibitory promiscuity	-	0.7018	70.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4047	40.47%
Eye corrosion	-	0.9533	95.33%
Eye irritation	-	0.6552	65.52%
Skin irritation	+	0.5179	51.79%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5749	57.49%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8116	81.16%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8187	81.87%
Acute Oral Toxicity (c)	III	0.5521	55.21%
Estrogen receptor binding	+	0.5670	56.70%
Androgen receptor binding	+	0.6286	62.86%
Thyroid receptor binding	-	0.6167	61.67%
Glucocorticoid receptor binding	+	0.7803	78.03%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.5876	58.76%
Honey bee toxicity	-	0.9452	94.52%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9215	92.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.29%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.79%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.88%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.77%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.63%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.95%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.34%	97.21%
CHEMBL2535	P11166	Glucose transporter	82.63%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.42%	81.11%

Plants that contains it

• Ekebergia pterophylla

Cross-Links

• PubChem: 15838083
• LOTUS: LTS0037905
• wikiData: Q105232355