4-Methoxy-5-[methoxy(phenyl)methylidene]furan-2-one

Details

• Internal ID: 05eb3a53-e7ab-416c-ab47-f28cb77115b5
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-methoxy-5-[methoxy(phenyl)methylidene]furan-2-one
• InChI: InChI=1S/C13H12O4/c1-15-10-8-11(14)17-13(10)12(16-2)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChI Key: CVVJKMHDDJCIGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.8328	83.28%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7148	71.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4918	49.18%
P-glycoprotein inhibitior	-	0.8923	89.23%
P-glycoprotein substrate	-	0.9339	93.39%
CYP3A4 substrate	-	0.6037	60.37%
CYP2C9 substrate	-	0.8230	82.30%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.8364	83.64%
CYP2C9 inhibition	-	0.9684	96.84%
CYP2C19 inhibition	+	0.7251	72.51%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	+	0.7353	73.53%
CYP2C8 inhibition	-	0.6775	67.75%
CYP inhibitory promiscuity	+	0.7975	79.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.4327	43.27%
Eye corrosion	-	0.8011	80.11%
Eye irritation	+	0.7952	79.52%
Skin irritation	-	0.7202	72.02%
Skin corrosion	-	0.9871	98.71%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4843	48.43%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.7316	73.16%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6619	66.19%
Acute Oral Toxicity (c)	IV	0.3892	38.92%
Estrogen receptor binding	+	0.6914	69.14%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	-	0.7029	70.29%
Glucocorticoid receptor binding	-	0.4905	49.05%
Aromatase binding	+	0.6602	66.02%
PPAR gamma	-	0.6714	67.14%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9252	92.52%

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	94.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.24%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.67%	81.11%
CHEMBL1255126	O15151	Protein Mdm4	87.95%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.33%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.03%	93.99%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.50%	87.67%
CHEMBL1951	P21397	Monoamine oxidase A	83.93%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%

Plants that contains it

• Piper fadyenii

Cross-Links

• PubChem: 157263
• LOTUS: LTS0050928
• wikiData: Q104971030