methyl 4-formyl-2-(hydroxymethyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]furan-3-carboxylate

Details

• Internal ID: 4a2c88fa-6acb-4351-b473-a31a12a7b137
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: methyl 4-formyl-2-(hydroxymethyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]furan-3-carboxylate
• InChI: InChI=1S/C12H12O7/c1-17-10(15)4-3-8-7(5-13)11(12(16)18-2)9(6-14)19-8/h3-5,14H,6H2,1-2H3/b4-3+
• InChI Key: UTLKWLWZQPTIGZ-ONEGZZNKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₇
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.05830272 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9307	93.07%
Caco-2	+	0.5837	58.37%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8260	82.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9054	90.54%
P-glycoprotein inhibitior	-	0.8440	84.40%
P-glycoprotein substrate	-	0.8468	84.68%
CYP3A4 substrate	+	0.5181	51.81%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.8750	87.50%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.8024	80.24%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.5846	58.46%
CYP2C8 inhibition	-	0.6652	66.52%
CYP inhibitory promiscuity	-	0.7293	72.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Non-required	0.6619	66.19%
Eye corrosion	-	0.9397	93.97%
Eye irritation	+	0.6061	60.61%
Skin irritation	-	0.7784	77.84%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5079	50.79%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6069	60.69%
skin sensitisation	+	0.4868	48.68%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6316	63.16%
Acute Oral Toxicity (c)	III	0.5194	51.94%
Estrogen receptor binding	+	0.8227	82.27%
Androgen receptor binding	+	0.6863	68.63%
Thyroid receptor binding	-	0.6994	69.94%
Glucocorticoid receptor binding	+	0.6570	65.70%
Aromatase binding	+	0.7671	76.71%
PPAR gamma	-	0.5715	57.15%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.3736	37.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.81%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.43%	96.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.31%	98.11%
CHEMBL2664	P23526	Adenosylhomocysteinase	89.96%	86.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.29%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	84.83%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.02%	94.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.23%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10445722
• LOTUS: LTS0076317
• wikiData: Q105278862