(4-Hydroxy-2-methyl-5-propan-2-ylphenyl) acetate

Details

• Internal ID: e4c897db-8da0-4c82-a52b-c4d32de69414
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4-hydroxy-2-methyl-5-propan-2-ylphenyl) acetate
• SMILES (Canonical): CC1=CC(=C(C=C1OC(=O)C)C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1OC(=O)C)C(C)C)O
• InChI: InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3
• InChI Key: CWCSFUVEQALPSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8003	80.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9544	95.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9697	96.97%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7665	76.65%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9223	92.23%
CYP3A4 substrate	-	0.6044	60.44%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9527	95.27%
CYP1A2 inhibition	-	0.6604	66.04%
CYP2C8 inhibition	-	0.9303	93.03%
CYP inhibitory promiscuity	-	0.8759	87.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6610	66.10%
Carcinogenicity (trinary)	Non-required	0.6922	69.22%
Eye corrosion	+	0.5440	54.40%
Eye irritation	+	0.8651	86.51%
Skin irritation	+	0.6011	60.11%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5762	57.62%
Micronuclear	-	0.6993	69.93%
Hepatotoxicity	+	0.7284	72.84%
skin sensitisation	-	0.7981	79.81%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5577	55.77%
Acute Oral Toxicity (c)	III	0.8636	86.36%
Estrogen receptor binding	-	0.8576	85.76%
Androgen receptor binding	-	0.8823	88.23%
Thyroid receptor binding	-	0.6590	65.90%
Glucocorticoid receptor binding	-	0.8934	89.34%
Aromatase binding	-	0.7346	73.46%
PPAR gamma	-	0.6636	66.36%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9761	97.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.86%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.13%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.89%	97.21%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.86%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.38%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.69%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.57%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.30%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.82%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.85%	99.17%

Plants that contains it

• Antiphiona pinnatisecta

Cross-Links

• PubChem: 5465
• LOTUS: LTS0082168
• wikiData: Q104971166