Corsifuran C

Details

• Internal ID: e5afc25e-5c7a-48e3-9a31-29bb889a7c02
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-methoxy-2-(4-methoxyphenyl)-1-benzofuran
• InChI: InChI=1S/C16H14O3/c1-17-13-5-3-11(4-6-13)16-10-12-9-14(18-2)7-8-15(12)19-16/h3-10H,1-2H3
• InChI Key: VQPRVSDNFHTZME-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 19803-11-3
• CHEMBL3622543
• SCHEMBL14833013

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8982	89.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6783	67.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5858	58.58%
P-glycoprotein inhibitior	+	0.6467	64.67%
P-glycoprotein substrate	-	0.9527	95.27%
CYP3A4 substrate	-	0.5788	57.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4149	41.49%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.8656	86.56%
CYP2C19 inhibition	+	0.8595	85.95%
CYP2D6 inhibition	-	0.6528	65.28%
CYP1A2 inhibition	+	0.9576	95.76%
CYP2C8 inhibition	+	0.6179	61.79%
CYP inhibitory promiscuity	+	0.9108	91.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8318	83.18%
Carcinogenicity (trinary)	Warning	0.4820	48.20%
Eye corrosion	-	0.9567	95.67%
Eye irritation	+	0.7656	76.56%
Skin irritation	-	0.7617	76.17%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	+	0.6874	68.74%
Hepatotoxicity	-	0.6381	63.81%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.7943	79.43%
Estrogen receptor binding	+	0.9444	94.44%
Androgen receptor binding	+	0.8886	88.86%
Thyroid receptor binding	+	0.8066	80.66%
Glucocorticoid receptor binding	+	0.8595	85.95%
Aromatase binding	+	0.9132	91.32%
PPAR gamma	+	0.6608	66.08%
Honey bee toxicity	-	0.9299	92.99%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9096	90.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.90%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	91.01%	93.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.01%	85.14%
CHEMBL2487	P05067	Beta amyloid A4 protein	90.05%	96.74%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.49%	99.15%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.31%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.09%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.06%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.17%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.29%	87.67%
CHEMBL2581	P07339	Cathepsin D	83.99%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.65%	93.65%

Plants that contains it

• Corsinia coriandrina

Cross-Links

• PubChem: 11161125
• LOTUS: LTS0167511
• wikiData: Q105291414