[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] 3-methylbut-2-enoate

Details

• Internal ID: 5d185b14-5094-433d-b74e-74cad11e8c8d
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] 3-methylbut-2-enoate
• InChI: InChI=1S/C16H22O4/c1-11(2)8-15(18)20-14-9-12(3)6-7-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/t16-/m0/s1
• InChI Key: VCMSRECHCNEQOQ-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 4
• 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	+	0.9924	99.24%
Caco-2	+	0.9058	90.58%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5994	59.94%
P-glycoprotein inhibitior	-	0.9430	94.30%
P-glycoprotein substrate	-	0.7725	77.25%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.7272	72.72%
CYP2C9 inhibition	-	0.7106	71.06%
CYP2C19 inhibition	-	0.5521	55.21%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	+	0.5569	55.69%
CYP2C8 inhibition	-	0.6405	64.05%
CYP inhibitory promiscuity	-	0.8342	83.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7788	77.88%
Carcinogenicity (trinary)	Non-required	0.6499	64.99%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.5635	56.35%
Skin irritation	-	0.7780	77.80%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4624	46.24%
Micronuclear	-	0.7745	77.45%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.4881	48.81%
Estrogen receptor binding	+	0.5590	55.90%
Androgen receptor binding	+	0.5310	53.10%
Thyroid receptor binding	+	0.6214	62.14%
Glucocorticoid receptor binding	-	0.6075	60.75%
Aromatase binding	+	0.7661	76.61%
PPAR gamma	+	0.6572	65.72%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9749	97.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.95%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.09%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.41%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.48%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.76%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.75%	91.11%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 162847561
• LOTUS: LTS0054698
• wikiData: Q105283806