[4-Acetyl-2,6-bis(3-methylbut-2-enyl)phenyl] 2-methylbut-2-enoate

Details

• Internal ID: f313443e-9f4c-4318-abd1-eb04a3c0eea7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [4-acetyl-2,6-bis(3-methylbut-2-enyl)phenyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C23H30O3/c1-8-17(6)23(25)26-22-19(11-9-15(2)3)13-21(18(7)24)14-20(22)12-10-16(4)5/h8-10,13-14H,11-12H2,1-7H3
• InChI Key: BXENSVBWXKDKHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₃
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.78
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.9158	91.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9238	92.38%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9285	92.85%
P-glycoprotein inhibitior	+	0.6842	68.42%
P-glycoprotein substrate	-	0.9173	91.73%
CYP3A4 substrate	-	0.5786	57.86%
CYP2C9 substrate	-	0.5636	56.36%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.8491	84.91%
CYP2C9 inhibition	-	0.5085	50.85%
CYP2C19 inhibition	+	0.8008	80.08%
CYP2D6 inhibition	-	0.8262	82.62%
CYP1A2 inhibition	+	0.7229	72.29%
CYP2C8 inhibition	-	0.8467	84.67%
CYP inhibitory promiscuity	+	0.6939	69.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6673	66.73%
Carcinogenicity (trinary)	Non-required	0.6914	69.14%
Eye corrosion	-	0.9448	94.48%
Eye irritation	-	0.5092	50.92%
Skin irritation	-	0.6992	69.92%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8204	82.04%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	+	0.5370	53.70%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4762	47.62%
Acute Oral Toxicity (c)	III	0.7811	78.11%
Estrogen receptor binding	+	0.8305	83.05%
Androgen receptor binding	-	0.6321	63.21%
Thyroid receptor binding	+	0.5672	56.72%
Glucocorticoid receptor binding	+	0.6249	62.49%
Aromatase binding	+	0.5716	57.16%
PPAR gamma	+	0.7907	79.07%
Honey bee toxicity	-	0.7955	79.55%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
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	92.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.76%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.93%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.80%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.24%	90.17%
CHEMBL4208	P20618	Proteasome component C5	82.57%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.59%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.29%	91.07%

Plants that contains it

• Flourensia heterolepis

Cross-Links

• PubChem: 162865224
• LOTUS: LTS0208546
• wikiData: Q104947894