3-(3-Methylbut-2-enyl)-4-(2-methylpropanoyloxy)benzoic acid

Details

• Internal ID: 60f1035b-ceb7-4443-84a8-fc617f93c66b
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)benzoic acid
• InChI: InChI=1S/C16H20O4/c1-10(2)5-6-12-9-13(15(17)18)7-8-14(12)20-16(19)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,17,18)
• InChI Key: KZXUXCZNSOILLE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• 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	+	0.9949	99.49%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8990	89.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9492	94.92%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5112	51.12%
P-glycoprotein inhibitior	-	0.8707	87.07%
P-glycoprotein substrate	-	0.8617	86.17%
CYP3A4 substrate	-	0.6468	64.68%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.8242	82.42%
CYP2C9 inhibition	+	0.5477	54.77%
CYP2C19 inhibition	+	0.6676	66.76%
CYP2D6 inhibition	-	0.7021	70.21%
CYP1A2 inhibition	+	0.5683	56.83%
CYP2C8 inhibition	-	0.7272	72.72%
CYP inhibitory promiscuity	-	0.5793	57.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6042	60.42%
Carcinogenicity (trinary)	Non-required	0.7183	71.83%
Eye corrosion	-	0.9707	97.07%
Eye irritation	+	0.7087	70.87%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6914	69.14%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.5276	52.76%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4549	45.49%
Acute Oral Toxicity (c)	III	0.6811	68.11%
Estrogen receptor binding	+	0.7146	71.46%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5637	56.37%
Glucocorticoid receptor binding	-	0.6257	62.57%
Aromatase binding	+	0.6062	60.62%
PPAR gamma	+	0.6593	65.93%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8552	85.52%
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	92.00%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.16%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.74%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.61%	97.21%
CHEMBL3194	P02766	Transthyretin	87.78%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	85.68%	90.17%
CHEMBL4208	P20618	Proteasome component C5	85.18%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.60%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	83.61%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.33%	96.95%

Plants that contains it

• Ozothamnus obcordatus

Cross-Links

• PubChem: 101614959
• LOTUS: LTS0269468
• wikiData: Q105148504