8-[2-(Furan-2-yl)-2-oxoethyl]-7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one

Details

• Internal ID: ee37eaf8-ee70-412c-916e-81be55110aec
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-[2-(furan-2-yl)-2-oxoethyl]-7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
• InChI: InChI=1S/C19H16O6/c1-10-6-14(21)13(9-15(22)17-4-3-5-24-17)19-18(10)16(23)8-12(25-19)7-11(2)20/h3-6,8,21H,7,9H2,1-2H3
• InChI Key: LAZTUVSGYGHAPP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₆
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8301	83.01%
OATP2B1 inhibitior	-	0.5806	58.06%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6012	60.12%
P-glycoprotein inhibitior	-	0.7177	71.77%
P-glycoprotein substrate	-	0.7358	73.58%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	-	0.8058	80.58%
CYP2C9 inhibition	-	0.5375	53.75%
CYP2C19 inhibition	-	0.5401	54.01%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	+	0.7496	74.96%
CYP2C8 inhibition	+	0.4696	46.96%
CYP inhibitory promiscuity	-	0.7880	78.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7597	75.97%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	+	0.6236	62.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6549	65.49%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7355	73.55%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6873	68.73%
Acute Oral Toxicity (c)	III	0.3499	34.99%
Estrogen receptor binding	+	0.7227	72.27%
Androgen receptor binding	+	0.6112	61.12%
Thyroid receptor binding	-	0.6584	65.84%
Glucocorticoid receptor binding	+	0.6815	68.15%
Aromatase binding	-	0.7059	70.59%
PPAR gamma	+	0.5968	59.68%
Honey bee toxicity	-	0.8942	89.42%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9479	94.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.91%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.42%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.20%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.30%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.47%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.39%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.70%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.30%	93.65%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 10640872
• LOTUS: LTS0075578
• wikiData: Q105149112