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

Details

• Internal ID: 1e666faf-2161-4207-a4bc-1dd507787021
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [4-acetyl-2,6-bis(3-methylbut-2-enyl)phenyl] acetate
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1OC(=O)C)CC=C(C)C)C(=O)C)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1OC(=O)C)CC=C(C)C)C(=O)C)C
• InChI: InChI=1S/C20H26O3/c1-13(2)7-9-17-11-19(15(5)21)12-18(10-8-14(3)4)20(17)23-16(6)22/h7-8,11-12H,9-10H2,1-6H3
• InChI Key: WIGZQIFKLCHSOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.7607	76.07%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9238	92.38%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6244	62.44%
P-glycoprotein inhibitior	-	0.6604	66.04%
P-glycoprotein substrate	-	0.9480	94.80%
CYP3A4 substrate	-	0.6518	65.18%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8554	85.54%
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	-	0.8916	89.16%
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	+	0.8355	83.55%
Skin irritation	-	0.6992	69.92%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6896	68.96%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	+	0.5370	53.70%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5703	57.03%
Acute Oral Toxicity (c)	III	0.7811	78.11%
Estrogen receptor binding	+	0.7836	78.36%
Androgen receptor binding	-	0.6529	65.29%
Thyroid receptor binding	-	0.6196	61.96%
Glucocorticoid receptor binding	+	0.5780	57.80%
Aromatase binding	+	0.6072	60.72%
PPAR gamma	+	0.7444	74.44%
Honey bee toxicity	-	0.8471	84.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
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	91.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.12%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.51%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.77%	97.21%

Plants that contains it

• Senecio gallicus
• Xenophyllum decorum

Cross-Links

• PubChem: 86150061
• LOTUS: LTS0150372
• wikiData: Q105032187