[4-(5-Acetyl-2-hydroxyphenyl)-2-methylbut-2-enyl] acetate

Details

• Internal ID: 569d9837-915f-4467-af24-4505a9e44503
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enyl] acetate
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C(=O)C)O)COC(=O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1)C(=O)C)O)COC(=O)C
• InChI: InChI=1S/C15H18O4/c1-10(9-19-12(3)17)4-5-14-8-13(11(2)16)6-7-15(14)18/h4,6-8,18H,5,9H2,1-3H3
• InChI Key: SOKFLIPORULBKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7587	75.87%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9176	91.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7573	75.73%
P-glycoprotein inhibitior	-	0.9196	91.96%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	-	0.6190	61.90%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.5546	55.46%
CYP2C9 inhibition	-	0.5444	54.44%
CYP2C19 inhibition	+	0.5129	51.29%
CYP2D6 inhibition	-	0.7899	78.99%
CYP1A2 inhibition	+	0.7403	74.03%
CYP2C8 inhibition	+	0.5316	53.16%
CYP inhibitory promiscuity	-	0.7052	70.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6781	67.81%
Carcinogenicity (trinary)	Non-required	0.6887	68.87%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.6499	64.99%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5496	54.96%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.5296	52.96%
skin sensitisation	+	0.4869	48.69%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4589	45.89%
Acute Oral Toxicity (c)	III	0.5842	58.42%
Estrogen receptor binding	+	0.6726	67.26%
Androgen receptor binding	-	0.5098	50.98%
Thyroid receptor binding	-	0.6217	62.17%
Glucocorticoid receptor binding	+	0.6830	68.30%
Aromatase binding	-	0.5083	50.83%
PPAR gamma	-	0.6082	60.82%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.62%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	90.19%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL3194	P02766	Transthyretin	83.83%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.66%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.03%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.19%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 162955545
• LOTUS: LTS0200483
• wikiData: Q105256989