1-[3-Methoxy-2-(5-methylhex-4-enoyl)phenyl]ethyl acetate

Details

• Internal ID: 4f5ecf40-7aa9-4dad-8381-f9711b81f5a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-methoxy-2-(5-methylhex-4-enoyl)phenyl]ethyl acetate
• InChI: InChI=1S/C18H24O4/c1-12(2)8-6-10-16(20)18-15(13(3)22-14(4)19)9-7-11-17(18)21-5/h7-9,11,13H,6,10H2,1-5H3
• InChI Key: ARVNWQUGZGGTJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9206	92.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8738	87.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6439	64.39%
P-glycoprotein inhibitior	-	0.5351	53.51%
P-glycoprotein substrate	-	0.7442	74.42%
CYP3A4 substrate	+	0.5340	53.40%
CYP2C9 substrate	-	0.5753	57.53%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.7369	73.69%
CYP2C9 inhibition	-	0.6568	65.68%
CYP2C19 inhibition	+	0.7851	78.51%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	+	0.5743	57.43%
CYP2C8 inhibition	-	0.7845	78.45%
CYP inhibitory promiscuity	-	0.5414	54.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6579	65.79%
Carcinogenicity (trinary)	Non-required	0.7098	70.98%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.7872	78.72%
Skin irritation	-	0.8140	81.40%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3886	38.86%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.7275	72.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.7102	71.02%
Acute Oral Toxicity (c)	III	0.6694	66.94%
Estrogen receptor binding	-	0.5243	52.43%
Androgen receptor binding	-	0.6201	62.01%
Thyroid receptor binding	-	0.5882	58.82%
Glucocorticoid receptor binding	+	0.6384	63.84%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.6194	61.94%
Honey bee toxicity	-	0.6990	69.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9885	98.85%

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	96.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.60%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	90.34%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.75%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.12%	93.56%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 86155670
• LOTUS: LTS0227889
• wikiData: Q104917600