4-(3-Methylbutanoyloxy)-3-(3-methylbut-2-enyl)benzoic acid

Details

• Internal ID: 8de05ef6-17c4-46c4-959b-fb842561cb60
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 4-(3-methylbutanoyloxy)-3-(3-methylbut-2-enyl)benzoic acid
• InChI: InChI=1S/C17H22O4/c1-11(2)5-6-13-10-14(17(19)20)7-8-15(13)21-16(18)9-12(3)4/h5,7-8,10,12H,6,9H2,1-4H3,(H,19,20)
• InChI Key: SHLVZRCDPGDTPY-UHFFFAOYSA-N
• Popularity: 2 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: 4.40
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 3
• 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	+	0.9951	99.51%
Caco-2	+	0.7747	77.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8835	88.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8408	84.08%
P-glycoprotein substrate	-	0.7868	78.68%
CYP3A4 substrate	-	0.6264	62.64%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.7933	79.33%
CYP2C9 inhibition	-	0.5414	54.14%
CYP2C19 inhibition	+	0.5887	58.87%
CYP2D6 inhibition	-	0.7069	70.69%
CYP1A2 inhibition	+	0.5774	57.74%
CYP2C8 inhibition	-	0.7528	75.28%
CYP inhibitory promiscuity	-	0.7307	73.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6617	66.17%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9800	98.00%
Eye irritation	+	0.6233	62.33%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6513	65.13%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	+	0.6503	65.03%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5330	53.30%
Acute Oral Toxicity (c)	III	0.5790	57.90%
Estrogen receptor binding	+	0.5937	59.37%
Androgen receptor binding	-	0.6073	60.73%
Thyroid receptor binding	-	0.5846	58.46%
Glucocorticoid receptor binding	-	0.5826	58.26%
Aromatase binding	+	0.6298	62.98%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7952	79.52%
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
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	91.67%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.65%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.31%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.51%	94.73%
CHEMBL3194	P02766	Transthyretin	86.94%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.72%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.71%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.49%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.57%	90.17%

Plants that contains it

• Ozothamnus obcordatus

Cross-Links

• PubChem: 101614960
• LOTUS: LTS0231495
• wikiData: Q105253056