3-Phenylprop-2-en-1-yl pentanoate

Details

• Internal ID: 0bbbc2eb-3f12-4295-9b5a-3a2b41180af2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-phenylprop-2-enyl pentanoate
• SMILES (Canonical): CCCCC(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CCCCC(=O)OCC=CC1=CC=CC=C1
• InChI: InChI=1S/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3
• InChI Key: FLSKWIBFXUNBAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3-phenylprop-2-en-1-yl pentanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9623	96.23%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.7460	74.60%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.7927	79.27%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5752	57.52%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.9521	95.21%
CYP3A4 substrate	-	0.6090	60.90%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8911	89.11%
CYP2C9 inhibition	-	0.8541	85.41%
CYP2C19 inhibition	-	0.5391	53.91%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	+	0.7776	77.76%
CYP2C8 inhibition	+	0.4578	45.78%
CYP inhibitory promiscuity	-	0.5481	54.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5956	59.56%
Eye corrosion	+	0.5577	55.77%
Eye irritation	+	0.8947	89.47%
Skin irritation	+	0.5808	58.08%
Skin corrosion	-	0.9933	99.33%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6580	65.80%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7364	73.64%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8343	83.43%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.8801	88.01%
Estrogen receptor binding	-	0.7462	74.62%
Androgen receptor binding	-	0.7668	76.68%
Thyroid receptor binding	-	0.7640	76.40%
Glucocorticoid receptor binding	-	0.9005	90.05%
Aromatase binding	-	0.6257	62.57%
PPAR gamma	-	0.6685	66.85%
Honey bee toxicity	-	0.9821	98.21%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.94%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.68%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.47%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.21%	91.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.81%	100.00%
CHEMBL5028	O14672	ADAM10	80.99%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	80.67%	92.51%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.15%	93.56%

Plants that contains it

• Bupleurum fruticosum

Cross-Links

• PubChem: 112120
• LOTUS: LTS0164443
• wikiData: Q104997461