beta-Cotonefuran

Details

• Internal ID: 56028fcc-3fde-467a-9488-23d14bc14e63
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 4,6,7,8-tetramethoxydibenzofuran-3-ol
• SMILES (Canonical): COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC
• InChI: InChI=1S/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3
• InChI Key: NUNJCHKNADZUSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 70.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 4,6,7,8-tetramethoxydibenzofuran-3-ol
• 161748-46-5
• C08740
• AC1L9BND
• CHEBI:10361
• DTXSID40331628
• Q27108623

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.7906	79.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6304	63.04%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6511	65.11%
P-glycoprotein substrate	-	0.8943	89.43%
CYP3A4 substrate	-	0.5955	59.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4038	40.38%
CYP3A4 inhibition	-	0.6640	66.40%
CYP2C9 inhibition	-	0.7904	79.04%
CYP2C19 inhibition	+	0.6728	67.28%
CYP2D6 inhibition	-	0.7457	74.57%
CYP1A2 inhibition	+	0.9562	95.62%
CYP2C8 inhibition	+	0.6442	64.42%
CYP inhibitory promiscuity	+	0.7987	79.87%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Warning	0.3481	34.81%
Eye corrosion	-	0.9841	98.41%
Eye irritation	+	0.7276	72.76%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4637	46.37%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8285	82.85%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7535	75.35%
Acute Oral Toxicity (c)	II	0.5356	53.56%
Estrogen receptor binding	+	0.8733	87.33%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	+	0.6968	69.68%
Glucocorticoid receptor binding	+	0.7436	74.36%
Aromatase binding	+	0.7544	75.44%
PPAR gamma	+	0.7324	73.24%
Honey bee toxicity	-	0.9237	92.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9220	92.20%

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	98.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.91%	94.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.33%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.05%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	86.19%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.96%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.56%	86.33%
CHEMBL3194	P02766	Transthyretin	82.92%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.81%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.79%	93.99%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.92%	94.03%

Plants that contains it

• Cotoneaster horizontalis

Cross-Links

• PubChem: 441781
• LOTUS: LTS0183118
• wikiData: Q27108623