[2-(1-Hydroxy-2-methoxypropan-2-yl)-5-methylphenyl] 2-methylbut-2-enoate

Details

• Internal ID: 12a631c7-f818-4c15-9ac5-8196ee0f9e92
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-(1-hydroxy-2-methoxypropan-2-yl)-5-methylphenyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(C)(CO)OC
• SMILES (Isomeric): CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(C)(CO)OC
• InChI: InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3
• InChI Key: QKESIZAEBRXOLV-UHFFFAOYSA-N
• Popularity: 0 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: 2.40
• 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	+	0.9915	99.15%
Caco-2	+	0.8864	88.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8552	85.52%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.7987	79.87%
CYP3A4 substrate	-	0.5296	52.96%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7726	77.26%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	-	0.6846	68.46%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.5527	55.27%
CYP2C8 inhibition	-	0.6615	66.15%
CYP inhibitory promiscuity	-	0.8510	85.10%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7788	77.88%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.6107	61.07%
Skin irritation	-	0.7568	75.68%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6845	68.45%
Micronuclear	-	0.7286	72.86%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5764	57.64%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	III	0.4993	49.93%
Estrogen receptor binding	+	0.5472	54.72%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	-	0.4720	47.20%
Aromatase binding	+	0.6535	65.35%
PPAR gamma	+	0.7534	75.34%
Honey bee toxicity	-	0.8348	83.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9638	96.38%

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	94.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.12%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.05%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.48%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.98%	90.93%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 72998875
• LOTUS: LTS0269096
• wikiData: Q105223059