[4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate

Details

• Internal ID: 9b6d761d-b913-4903-b22a-b0beb2d180b2
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
• SMILES (Canonical): CC=CC1=CC=C(C=C1)OC(=O)CC(C)C
• SMILES (Isomeric): C/C=C/C1=CC=C(C=C1)OC(=O)CC(C)C
• InChI: InChI=1S/C14H18O2/c1-4-5-12-6-8-13(9-7-12)16-14(15)10-11(2)3/h4-9,11H,10H2,1-3H3/b5-4+
• InChI Key: VFYYCKCUAQBKLA-SNAWJCMRSA-N
• Popularity: 1 reference 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: 4.20
• 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	+	0.9248	92.48%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5930	59.30%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	-	0.6174	61.74%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.9148	91.48%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.7379	73.79%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	+	0.6144	61.44%
CYP2C8 inhibition	-	0.9244	92.44%
CYP inhibitory promiscuity	-	0.6908	69.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6091	60.91%
Carcinogenicity (trinary)	Non-required	0.5343	53.43%
Eye corrosion	-	0.6402	64.02%
Eye irritation	+	0.8967	89.67%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3913	39.13%
Micronuclear	-	0.8184	81.84%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.8896	88.96%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5645	56.45%
Acute Oral Toxicity (c)	III	0.8266	82.66%
Estrogen receptor binding	-	0.6908	69.08%
Androgen receptor binding	+	0.6053	60.53%
Thyroid receptor binding	-	0.7939	79.39%
Glucocorticoid receptor binding	-	0.8489	84.89%
Aromatase binding	+	0.6082	60.82%
PPAR gamma	-	0.8881	88.81%
Honey bee toxicity	-	0.8692	86.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9727	97.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	96.07%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.63%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	85.90%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.50%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.42%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.38%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.31%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.20%	100.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.61%	96.12%

Plants that contains it

• Cirsium chinense
• Coreopsis gigantea

Cross-Links

• PubChem: 101417132
• NPASS: NPC239318
• LOTUS: LTS0243531
• wikiData: Q105285664