methyl 4-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]furo[2,3-b]pyridine-6-carboxylate

Details

• Internal ID: 036a47af-0093-4540-b17d-ff7e43baa615
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 4-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]furo[2,3-b]pyridine-6-carboxylate
• InChI: InChI=1S/C14H13NO6/c1-18-10(16)5-4-8-11(14(17)20-3)15-13-9(6-7-21-13)12(8)19-2/h4-7H,1-3H3/b5-4+
• InChI Key: HODFEXOSNGLWSD-SNAWJCMRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₆
• Molecular Weight: 291.26 g/mol
• Exact Mass: 291.07428713 g/mol
• Topological Polar Surface Area (TPSA): 87.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.7688	76.88%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6163	61.63%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6425	64.25%
P-glycoprotein inhibitior	-	0.6657	66.57%
P-glycoprotein substrate	-	0.8930	89.30%
CYP3A4 substrate	+	0.5117	51.17%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.6677	66.77%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	-	0.8799	87.99%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	+	0.6745	67.45%
CYP2C8 inhibition	+	0.5408	54.08%
CYP inhibitory promiscuity	-	0.6455	64.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4280	42.80%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.5902	59.02%
Skin irritation	-	0.8453	84.53%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6786	67.86%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6184	61.84%
Acute Oral Toxicity (c)	III	0.5311	53.11%
Estrogen receptor binding	+	0.7356	73.56%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.8251	82.51%
Aromatase binding	+	0.7169	71.69%
PPAR gamma	+	0.6576	65.76%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7800	78.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.76%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.20%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.75%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.53%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.05%	85.14%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.04%	92.29%

Plants that contains it

• Melicope semecarpifolia
• Zanthoxylum rhoifolium

Cross-Links

• PubChem: 101683775
• LOTUS: LTS0251809
• wikiData: Q105031192