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

Details

• Internal ID: 99c3f8a8-5961-465f-9fc4-48960396f5bf
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 4-(2-methylbutanoyloxy)-3-(3-methylbut-2-enyl)benzoic acid
• InChI: InChI=1S/C17H22O4/c1-5-12(4)17(20)21-15-9-8-14(16(18)19)10-13(15)7-6-11(2)3/h6,8-10,12H,5,7H2,1-4H3,(H,18,19)
• InChI Key: KNGSBSCIUMLBAL-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: 4.50
• 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	+	0.9967	99.67%
Caco-2	+	0.8569	85.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8769	87.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7783	77.83%
P-glycoprotein inhibitior	-	0.8691	86.91%
P-glycoprotein substrate	-	0.7932	79.32%
CYP3A4 substrate	-	0.6249	62.49%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.7866	78.66%
CYP2C9 inhibition	+	0.6628	66.28%
CYP2C19 inhibition	+	0.6318	63.18%
CYP2D6 inhibition	-	0.7316	73.16%
CYP1A2 inhibition	+	0.5756	57.56%
CYP2C8 inhibition	-	0.6121	61.21%
CYP inhibitory promiscuity	-	0.5955	59.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5978	59.78%
Carcinogenicity (trinary)	Non-required	0.6649	66.49%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.4882	48.82%
Skin irritation	-	0.7442	74.42%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6598	65.98%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.6089	60.89%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6174	61.74%
Acute Oral Toxicity (c)	III	0.6745	67.45%
Estrogen receptor binding	+	0.7891	78.91%
Androgen receptor binding	-	0.5100	51.00%
Thyroid receptor binding	-	0.5823	58.23%
Glucocorticoid receptor binding	-	0.5785	57.85%
Aromatase binding	+	0.5609	56.09%
PPAR gamma	+	0.7701	77.01%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8452	84.52%
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
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.05%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.88%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	86.76%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	86.06%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.00%	100.00%
CHEMBL3194	P02766	Transthyretin	85.09%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.27%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.45%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.29%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.98%	89.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.94%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%

Plants that contains it

• Ozothamnus obcordatus

Cross-Links

• PubChem: 162980721
• LOTUS: LTS0026271
• wikiData: Q105143413