1-O-butyl 4-O-[(5-formylfuran-2-yl)methyl] butanedioate

Details

• Internal ID: aff96df3-59b7-4b56-8ca5-48267ebd9582
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 1-O-butyl 4-O-[(5-formylfuran-2-yl)methyl] butanedioate
• SMILES (Canonical): CCCCOC(=O)CCC(=O)OCC1=CC=C(O1)C=O
• SMILES (Isomeric): CCCCOC(=O)CCC(=O)OCC1=CC=C(O1)C=O
• InChI: InChI=1S/C14H18O6/c1-2-3-8-18-13(16)6-7-14(17)19-10-12-5-4-11(9-15)20-12/h4-5,9H,2-3,6-8,10H2,1H3
• InChI Key: LBFHHUHWQDZEFM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₆
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	-	0.5743	57.43%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.7935	79.35%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5661	56.61%
P-glycoprotein inhibitior	-	0.7420	74.20%
P-glycoprotein substrate	-	0.8462	84.62%
CYP3A4 substrate	-	0.5128	51.28%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.6111	61.11%
CYP2C19 inhibition	+	0.5728	57.28%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	+	0.5555	55.55%
CYP2C8 inhibition	+	0.5921	59.21%
CYP inhibitory promiscuity	-	0.6833	68.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5005	50.05%
Eye corrosion	-	0.8196	81.96%
Eye irritation	-	0.5314	53.14%
Skin irritation	-	0.7271	72.71%
Skin corrosion	-	0.8920	89.20%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7351	73.51%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.9137	91.37%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5135	51.35%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5828	58.28%
Acute Oral Toxicity (c)	III	0.8565	85.65%
Estrogen receptor binding	+	0.7213	72.13%
Androgen receptor binding	-	0.7339	73.39%
Thyroid receptor binding	+	0.5432	54.32%
Glucocorticoid receptor binding	+	0.5426	54.26%
Aromatase binding	-	0.6834	68.34%
PPAR gamma	+	0.6874	68.74%
Honey bee toxicity	-	0.9701	97.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9689	96.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.07%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.68%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL3891	P07384	Calpain 1	83.11%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.11%	94.45%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 90780400
• LOTUS: LTS0115508
• wikiData: Q105149226