Graphisquinone

Details

• Internal ID: 6153ac2b-b9b4-4b10-8913-625af561b028
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 5,6-dimethoxy-2-methyl-1-benzofuran-4,7-dione
• InChI: InChI=1S/C11H10O5/c1-5-4-6-7(12)10(14-2)11(15-3)8(13)9(6)16-5/h4H,1-3H3
• InChI Key: NSQSEKIEVVBLOY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Methyl-5,6-dimethoxy-4,7-benzofurandione
• 158204-26-3
• 5,6-dimethoxy-2-methyl-1-benzofuran-4,7-dione
• 5,6-Dimethoxy-2-methylbenzofuran-4,7-dione
• DTXSID70935875
• 4,7-Benzofurandione, 5,6-dimethoxy-2-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.5248	52.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6603	66.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9493	94.93%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9116	91.16%
P-glycoprotein inhibitior	-	0.7828	78.28%
P-glycoprotein substrate	-	0.9612	96.12%
CYP3A4 substrate	-	0.6075	60.75%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.7297	72.97%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.5293	52.93%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	+	0.8858	88.58%
CYP2C8 inhibition	-	0.9510	95.10%
CYP inhibitory promiscuity	+	0.7460	74.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4548	45.48%
Eye corrosion	-	0.9238	92.38%
Eye irritation	+	0.9594	95.94%
Skin irritation	-	0.7843	78.43%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6577	65.77%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6503	65.03%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5984	59.84%
Acute Oral Toxicity (c)	II	0.4378	43.78%
Estrogen receptor binding	-	0.6828	68.28%
Androgen receptor binding	+	0.5876	58.76%
Thyroid receptor binding	-	0.7582	75.82%
Glucocorticoid receptor binding	-	0.8003	80.03%
Aromatase binding	-	0.6086	60.86%
PPAR gamma	-	0.5269	52.69%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9446	94.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.53%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.22%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.78%	88.84%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.64%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.84%	96.67%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.45%	95.72%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 190913
• LOTUS: LTS0100256
• wikiData: Q82911975