9-(3-Methyl-2-oxobut-3-enoxy)-2,3-dihydrofuro[3,2-g]chromen-7-one

Details

• Internal ID: 469c5114-a50b-44a7-a73f-726e029ff788
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-(3-methyl-2-oxobut-3-enoxy)-2,3-dihydrofuro[3,2-g]chromen-7-one
• InChI: InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-4,7H,1,5-6,8H2,2H3
• InChI Key: GXNRMGXAKSADKB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.8080	80.80%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6307	63.07%
P-glycoprotein inhibitior	-	0.6593	65.93%
P-glycoprotein substrate	-	0.8271	82.71%
CYP3A4 substrate	-	0.5175	51.75%
CYP2C9 substrate	-	0.6320	63.20%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.5867	58.67%
CYP2C9 inhibition	+	0.6483	64.83%
CYP2C19 inhibition	+	0.8513	85.13%
CYP2D6 inhibition	-	0.7095	70.95%
CYP1A2 inhibition	+	0.7881	78.81%
CYP2C8 inhibition	-	0.6787	67.87%
CYP inhibitory promiscuity	+	0.8121	81.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5446	54.46%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7941	79.41%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7246	72.46%
Micronuclear	-	0.6567	65.67%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5814	58.14%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8020	80.20%
Acute Oral Toxicity (c)	III	0.5478	54.78%
Estrogen receptor binding	+	0.6323	63.23%
Androgen receptor binding	+	0.8187	81.87%
Thyroid receptor binding	-	0.5798	57.98%
Glucocorticoid receptor binding	+	0.6266	62.66%
Aromatase binding	+	0.5783	57.83%
PPAR gamma	+	0.8762	87.62%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.90%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.14%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.32%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.01%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.05%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.88%	90.00%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 162845288
• LOTUS: LTS0243965
• wikiData: Q105023228