9-[(E)-3-methyl-4-(5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one

Details

• Internal ID: d2bb8132-c52c-4350-a98d-f41cecc29116
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-[(E)-3-methyl-4-(5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C20H16O6/c1-12(10-15-3-5-16(21)25-15)6-8-24-20-18-14(7-9-23-18)11-13-2-4-17(22)26-19(13)20/h2-7,9,11,15H,8,10H2,1H3/b12-6+
• InChI Key: LJOQBYPPAKFCAK-WUXMJOGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 75.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5215	52.15%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7870	78.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9082	90.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6754	67.54%
P-glycoprotein inhibitior	+	0.7638	76.38%
P-glycoprotein substrate	-	0.6897	68.97%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	+	0.5258	52.58%
CYP2C9 inhibition	+	0.5189	51.89%
CYP2C19 inhibition	+	0.7079	70.79%
CYP2D6 inhibition	-	0.6448	64.48%
CYP1A2 inhibition	+	0.7023	70.23%
CYP2C8 inhibition	+	0.5634	56.34%
CYP inhibitory promiscuity	+	0.8037	80.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4723	47.23%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.7383	73.83%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8758	87.58%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.7009	70.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8139	81.39%
Acute Oral Toxicity (c)	III	0.6011	60.11%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.8399	83.99%
Thyroid receptor binding	+	0.5614	56.14%
Glucocorticoid receptor binding	+	0.8714	87.14%
Aromatase binding	+	0.6924	69.24%
PPAR gamma	+	0.5533	55.33%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	97.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.14%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.57%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.62%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.50%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.28%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.04%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.65%	89.67%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.95%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 5318396
• NPASS: NPC84524