(7-Methyl-6,8-dioxo-3-prop-1-enylisochromen-7-yl) 3,4-dihydroxy-2-methoxy-6-methylbenzoate

Details

• Internal ID: 2ee610ab-3e8a-4c8e-8c97-936cfc671d4c
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: (7-methyl-6,8-dioxo-3-prop-1-enylisochromen-7-yl) 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• InChI: InChI=1S/C22H20O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-10,23,25H,1-4H3
• InChI Key: VKQIAFMFEISHPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₈
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.11581759 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.6152	61.52%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7058	70.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8015	80.15%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7687	76.87%
P-glycoprotein inhibitior	+	0.7259	72.59%
P-glycoprotein substrate	-	0.6379	63.79%
CYP3A4 substrate	+	0.6529	65.29%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.8063	80.63%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.6211	62.11%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.7007	70.07%
CYP2C8 inhibition	+	0.7074	70.74%
CYP inhibitory promiscuity	-	0.6911	69.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4549	45.49%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.7149	71.49%
Skin irritation	-	0.6388	63.88%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6938	69.38%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8016	80.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8574	85.74%
Acute Oral Toxicity (c)	III	0.5052	50.52%
Estrogen receptor binding	+	0.8808	88.08%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.7062	70.62%
Aromatase binding	+	0.5335	53.35%
PPAR gamma	+	0.7830	78.30%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	99.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.34%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.76%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.12%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.70%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.54%	91.07%
CHEMBL3194	P02766	Transthyretin	85.29%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.71%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.33%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.66%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.04%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75235347
• LOTUS: LTS0259421
• wikiData: Q105288015