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

Details

• Internal ID: 24d2b237-0b3b-4982-bde3-c7d4c2b210fe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-hydroxy-2-(5-methylhex-4-enoyl)phenyl]ethyl acetate
• InChI: InChI=1S/C17H22O4/c1-11(2)7-5-9-15(19)17-14(8-6-10-16(17)20)12(3)21-13(4)18/h6-8,10,12,20H,5,9H2,1-4H3
• InChI Key: UHFBXPBYRWHYTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.8727	87.27%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9047	90.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.8980	89.80%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4636	46.36%
P-glycoprotein inhibitior	-	0.7926	79.26%
P-glycoprotein substrate	-	0.8438	84.38%
CYP3A4 substrate	+	0.5063	50.63%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.7861	78.61%
CYP2C9 inhibition	+	0.5734	57.34%
CYP2C19 inhibition	+	0.7411	74.11%
CYP2D6 inhibition	-	0.7717	77.17%
CYP1A2 inhibition	+	0.5969	59.69%
CYP2C8 inhibition	-	0.8514	85.14%
CYP inhibitory promiscuity	-	0.5922	59.22%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7057	70.57%
Carcinogenicity (trinary)	Non-required	0.7180	71.80%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.7389	73.89%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6617	66.17%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5149	51.49%
skin sensitisation	-	0.5866	58.66%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	-	0.5175	51.75%
Androgen receptor binding	-	0.6321	63.21%
Thyroid receptor binding	-	0.6541	65.41%
Glucocorticoid receptor binding	+	0.5575	55.75%
Aromatase binding	-	0.6948	69.48%
PPAR gamma	+	0.6089	60.89%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.14%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.91%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.74%	100.00%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 86155690
• LOTUS: LTS0145457
• wikiData: Q105272854