[4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate

Details

• Internal ID: caed4ce4-f3ad-4c42-b402-70d5a9c74c4d
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1=CC=C(C=C1)C=CC
• SMILES (Isomeric): CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C
• InChI: InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4-
• InChI Key: QVAWDXCSFUFEAT-XQRVVYSFSA-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: 4.10
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6892	68.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6775	67.75%
P-glycoprotein inhibitior	-	0.9548	95.48%
P-glycoprotein substrate	-	0.9359	93.59%
CYP3A4 substrate	-	0.6406	64.06%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.9146	91.46%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.7674	76.74%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	+	0.6967	69.67%
CYP2C8 inhibition	-	0.8526	85.26%
CYP inhibitory promiscuity	-	0.5284	52.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5846	58.46%
Carcinogenicity (trinary)	Non-required	0.4958	49.58%
Eye corrosion	-	0.6606	66.06%
Eye irritation	-	0.5354	53.54%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6951	69.51%
Micronuclear	-	0.7626	76.26%
Hepatotoxicity	+	0.5572	55.72%
skin sensitisation	+	0.8947	89.47%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6405	64.05%
Acute Oral Toxicity (c)	III	0.9182	91.82%
Estrogen receptor binding	+	0.6317	63.17%
Androgen receptor binding	+	0.6929	69.29%
Thyroid receptor binding	-	0.6576	65.76%
Glucocorticoid receptor binding	-	0.7530	75.30%
Aromatase binding	+	0.7271	72.71%
PPAR gamma	-	0.8200	82.00%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9869	98.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.57%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL3959	P16083	Quinone reductase 2	86.50%	89.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.80%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.76%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.74%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.93%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.54%	86.92%

Plants that contains it

• Papaver rhoeas
• Papaver somniferum

Cross-Links

• PubChem: 5321930
• NPASS: NPC173000