Butyric Acid Cinnamyl Ester

Details

• Internal ID: 1487a21e-52b1-4bce-85e2-ab06eb757afe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-phenylprop-2-enyl butanoate
• SMILES (Canonical): CCCC(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CCCC(=O)OCC=CC1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3
• InChI Key: YZYPQKZWNXANRB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• DTXSID2059277
• AKOS028108455
• TRANS-BUTYRIC ACID CINNAMYL ESTER
• C2438
• FT-0623844
• FT-0695779
• D95717

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9734	97.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.7753	77.53%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5962	59.62%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	-	0.6318	63.18%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.8483	84.83%
CYP2C19 inhibition	-	0.6105	61.05%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	+	0.6831	68.31%
CYP2C8 inhibition	-	0.6224	62.24%
CYP inhibitory promiscuity	-	0.5219	52.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5286	52.86%
Eye corrosion	+	0.5660	56.60%
Eye irritation	+	0.9494	94.94%
Skin irritation	-	0.5668	56.68%
Skin corrosion	-	0.9956	99.56%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4305	43.05%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7764	77.64%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8624	86.24%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.7213	72.13%
Acute Oral Toxicity (c)	III	0.8546	85.46%
Estrogen receptor binding	-	0.8885	88.85%
Androgen receptor binding	-	0.8229	82.29%
Thyroid receptor binding	-	0.7991	79.91%
Glucocorticoid receptor binding	-	0.8893	88.93%
Aromatase binding	-	0.6408	64.08%
PPAR gamma	-	0.8427	84.27%
Honey bee toxicity	-	0.9613	96.13%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.39%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.49%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.01%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.03%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 7664
• LOTUS: LTS0042988
• wikiData: Q105369607