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

Details

• Internal ID: e6f9aa5c-7398-4484-848b-f4ee56c6f865
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [2-(1-hydroxypropan-2-yl)-5-methylphenyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3
• InChI Key: WLQGAANKDYIUIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8962	89.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9011	90.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7420	74.20%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.8818	88.18%
CYP3A4 substrate	-	0.5877	58.77%
CYP2C9 substrate	-	0.5802	58.02%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.7997	79.97%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.5842	58.42%
CYP2D6 inhibition	-	0.8584	85.84%
CYP1A2 inhibition	+	0.7400	74.00%
CYP2C8 inhibition	-	0.8884	88.84%
CYP inhibitory promiscuity	-	0.5388	53.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6918	69.18%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.7619	76.19%
Skin irritation	-	0.6901	69.01%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6840	68.40%
Micronuclear	-	0.7075	70.75%
Hepatotoxicity	-	0.5422	54.22%
skin sensitisation	+	0.6034	60.34%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6078	60.78%
Acute Oral Toxicity (c)	III	0.7193	71.93%
Estrogen receptor binding	-	0.6161	61.61%
Androgen receptor binding	-	0.7500	75.00%
Thyroid receptor binding	-	0.6129	61.29%
Glucocorticoid receptor binding	-	0.6239	62.39%
Aromatase binding	+	0.5766	57.66%
PPAR gamma	+	0.5195	51.95%
Honey bee toxicity	-	0.8506	85.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9885	98.85%

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	94.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.99%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.22%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.58%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.45%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.23%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.99%	89.00%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 73035430
• LOTUS: LTS0192475
• wikiData: Q105308161