beta-Pyrufuran

Details

• Internal ID: 36823234-d454-4b23-b969-cfa019bfa6d4
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 1,2,4-trimethoxydibenzofuran-3-ol
• InChI: InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3
• InChI Key: XLCIGBDZQKRLPH-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 1,2,4-Trimethoxydibenzofuran-3-ol
• 88256-04-6
• 3-Dibenzofuranol, 1,2,4-trimethoxy-
• 1,2,4-Trimethoxy-3-dibenzofuranol
• b-Pyrufuran
• .beta.-Pyrufuran
• Trimethoxydibenzofuran-ol
• C08948
• CHEBI:10439
• DTXSID80236926
• XLCIGBDZQKRLPH-UHFFFAOYSA-N
• 1,2,4-trimethoxy-dibenzofuran-3-ol
• 1,2,4-Trimethoxydibenzo[b,d]furan-3-ol
• 1,2,4-Trimethoxy-3-dibenzofuranol, 9CI
• 1,2,4-Trimethoxydibenzo[b,d]furan-3-ol #
• Q27108638
• 3,4,6-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5811	58.11%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6304	63.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8317	83.17%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5459	54.59%
P-glycoprotein inhibitior	-	0.7036	70.36%
P-glycoprotein substrate	-	0.9014	90.14%
CYP3A4 substrate	-	0.5000	50.00%
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	+	0.6035	60.35%
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	+	0.7990	79.90%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.8285	82.85%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8840	88.40%
Acute Oral Toxicity (c)	II	0.5356	53.56%
Estrogen receptor binding	+	0.6917	69.17%
Androgen receptor binding	+	0.5910	59.10%
Thyroid receptor binding	+	0.6615	66.15%
Glucocorticoid receptor binding	+	0.7840	78.40%
Aromatase binding	+	0.6868	68.68%
PPAR gamma	+	0.6748	67.48%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
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	99.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.11%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.45%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.42%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.63%	94.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.58%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.91%	98.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.25%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.19%	94.62%

Plants that contains it

• Pyrus communis

Cross-Links

• PubChem: 159238
• LOTUS: LTS0009390
• wikiData: Q27108638