(Z)-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-2-enoic acid

Details

• Internal ID: 59ba38fc-03e3-4c9f-8b76-48dde5f24270
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: (Z)-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-2-enoic acid
• InChI: InChI=1S/C16H12O6/c1-9(16(18)19)4-6-21-15-13-11(5-7-20-13)8-10-2-3-12(17)22-14(10)15/h2-5,7-8H,6H2,1H3,(H,18,19)/b9-4-
• InChI Key: RYYKSNUIYJQIBT-WTKPLQERSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	-	0.5595	55.95%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8180	81.80%
OATP2B1 inhibitior	-	0.5894	58.94%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6404	64.04%
P-glycoprotein inhibitior	-	0.6558	65.58%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	-	0.5872	58.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.6332	63.32%
CYP2C9 inhibition	+	0.7674	76.74%
CYP2C19 inhibition	+	0.6948	69.48%
CYP2D6 inhibition	-	0.7029	70.29%
CYP1A2 inhibition	+	0.6420	64.20%
CYP2C8 inhibition	-	0.5654	56.54%
CYP inhibitory promiscuity	+	0.7781	77.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4788	47.88%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.8656	86.56%
Skin irritation	-	0.6995	69.95%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5464	54.64%
Micronuclear	+	0.5333	53.33%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	-	0.7568	75.68%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7723	77.23%
Acute Oral Toxicity (c)	III	0.3785	37.85%
Estrogen receptor binding	+	0.6468	64.68%
Androgen receptor binding	+	0.8565	85.65%
Thyroid receptor binding	-	0.6411	64.11%
Glucocorticoid receptor binding	+	0.6543	65.43%
Aromatase binding	-	0.4921	49.21%
PPAR gamma	+	0.7175	71.75%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	95.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.10%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.26%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.80%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.32%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11277980
• LOTUS: LTS0156057
• wikiData: Q105248223