2,4-Dimethoxy-3,7-dibenzofurandiol

Details

• Internal ID: db23ac6d-acd4-47fe-83a1-fec482fe22cf
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 2,4-dimethoxydibenzofuran-3,7-diol
• InChI: InChI=1S/C14H12O5/c1-17-11-6-9-8-4-3-7(15)5-10(8)19-13(9)14(18-2)12(11)16/h3-6,15-16H,1-2H3
• InChI Key: UOMKWMFPHKNOIU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• PDB5K2YPH8
• 2,4-Dimethoxy-3,7-dibenzofurandiol
• 3,7-Dibenzofurandiol, 2,4-dimethoxy-
• UNII-PDB5K2YPH8
• 1188276-92-7
• .DELTA.-COTONEFURAN
• CHEMBL1080487

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6866	68.66%
OATP2B1 inhibitior	-	0.7264	72.64%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6995	69.95%
P-glycoprotein inhibitior	-	0.7443	74.43%
P-glycoprotein substrate	-	0.6800	68.00%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4038	40.38%
CYP3A4 inhibition	-	0.6784	67.84%
CYP2C9 inhibition	+	0.6577	65.77%
CYP2C19 inhibition	+	0.8685	86.85%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.9616	96.16%
CYP2C8 inhibition	+	0.8048	80.48%
CYP inhibitory promiscuity	+	0.8999	89.99%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Warning	0.3716	37.16%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.8085	80.85%
Skin irritation	-	0.7039	70.39%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6846	68.46%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7940	79.40%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9293	92.93%
Acute Oral Toxicity (c)	III	0.5056	50.56%
Estrogen receptor binding	+	0.8998	89.98%
Androgen receptor binding	+	0.8188	81.88%
Thyroid receptor binding	+	0.6617	66.17%
Glucocorticoid receptor binding	+	0.8402	84.02%
Aromatase binding	+	0.7204	72.04%
PPAR gamma	+	0.5793	57.93%
Honey bee toxicity	-	0.9083	90.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.9228	92.28%

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	98.94%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	93.19%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.24%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.10%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.19%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.06%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL3194	P02766	Transthyretin	86.00%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.48%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.37%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.56%	94.03%

Plants that contains it

• Berberis koreana

Cross-Links

• PubChem: 46879745
• LOTUS: LTS0196181
• wikiData: Q105276453