Furfuryl crotonate

Details

• Internal ID: b5759fe7-287c-4a2c-83e3-5c22e38fc3d3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: furan-2-ylmethyl (E)-but-2-enoate
• InChI: InChI=1S/C9H10O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h2-6H,7H2,1H3/b4-2+
• InChI Key: RNOSZJQXPVHHLQ-DUXPYHPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL1066207
• SCHEMBL1066208
• Q63399346

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8837	88.37%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7363	73.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8838	88.38%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.9745	97.45%
CYP3A4 substrate	-	0.5902	59.02%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.9046	90.46%
CYP3A4 inhibition	-	0.9751	97.51%
CYP2C9 inhibition	-	0.7768	77.68%
CYP2C19 inhibition	-	0.6543	65.43%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.7430	74.30%
CYP2C8 inhibition	-	0.7274	72.74%
CYP inhibitory promiscuity	+	0.6957	69.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7544	75.44%
Carcinogenicity (trinary)	Non-required	0.4475	44.75%
Eye corrosion	+	0.6804	68.04%
Eye irritation	+	0.9313	93.13%
Skin irritation	+	0.5507	55.07%
Skin corrosion	+	0.6254	62.54%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4767	47.67%
Micronuclear	-	0.6408	64.08%
Hepatotoxicity	-	0.6694	66.94%
skin sensitisation	+	0.8426	84.26%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4884	48.84%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	-	0.7667	76.67%
Androgen receptor binding	-	0.7729	77.29%
Thyroid receptor binding	-	0.7888	78.88%
Glucocorticoid receptor binding	-	0.7567	75.67%
Aromatase binding	+	0.5270	52.70%
PPAR gamma	-	0.7858	78.58%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.6470	64.70%

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	93.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.18%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.53%	98.95%

Plants that contains it

• Achillea grandifolia

Cross-Links

• PubChem: 21954672
• LOTUS: LTS0017779
• wikiData: Q63399346