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

Details

• Internal ID: 2ee631c7-3cab-4618-9976-ab9f4ffc4626
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]-2-oxobut-3-enoxy]chromen-2-one
• InChI: InChI=1S/C19H16O6/c1-11(7-15-8-12(2)19(22)24-15)16(20)10-23-14-5-3-13-4-6-18(21)25-17(13)9-14/h3-6,8-9,15H,1,7,10H2,2H3
• InChI Key: LOHLQOBARZHDML-UHFFFAOYSA-N
• Popularity: 0 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): 78.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.56
• 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	+	0.9854	98.54%
Caco-2	-	0.5399	53.99%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8270	82.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6595	65.95%
P-glycoprotein inhibitior	+	0.6673	66.73%
P-glycoprotein substrate	-	0.7409	74.09%
CYP3A4 substrate	+	0.5833	58.33%
CYP2C9 substrate	-	0.6033	60.33%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	+	0.7967	79.67%
CYP2C9 inhibition	+	0.5628	56.28%
CYP2C19 inhibition	+	0.7657	76.57%
CYP2D6 inhibition	-	0.8718	87.18%
CYP1A2 inhibition	+	0.6219	62.19%
CYP2C8 inhibition	+	0.4523	45.23%
CYP inhibitory promiscuity	+	0.8798	87.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4727	47.27%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.8648	86.48%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8165	81.65%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	+	0.5219	52.19%
skin sensitisation	-	0.5740	57.40%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6148	61.48%
Acute Oral Toxicity (c)	III	0.5832	58.32%
Estrogen receptor binding	+	0.6818	68.18%
Androgen receptor binding	+	0.7698	76.98%
Thyroid receptor binding	-	0.5757	57.57%
Glucocorticoid receptor binding	+	0.7075	70.75%
Aromatase binding	+	0.6696	66.96%
PPAR gamma	+	0.6604	66.04%
Honey bee toxicity	-	0.8665	86.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9965	99.65%

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	96.56%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.64%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.29%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.66%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	84.03%	92.51%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.64%	86.92%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 15463228
• LOTUS: LTS0255514
• wikiData: Q105154714