Thymol acetate

Details

• Internal ID: 13a0125a-f8cb-4f34-8d19-5fed3e3f7288
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (5-methyl-2-propan-2-ylphenyl) acetate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(C)C)OC(=O)C
• InChI: InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
• InChI Key: WFMIUXMJJBBOGJ-UHFFFAOYSA-N
• Popularity: 59 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Thymyl acetate
• 528-79-0
• Acetylthymol
• O-Acetylthymol
• Acetyl thymol
• Phenol, 5-methyl-2-(1-methylethyl)-, acetate
• EINECS 208-442-8
• 6I29126I5V
• NSC 406522
• NSC-406522
• Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate
• THYMOL ACETATE [MI]
• AI3-03427
• DTXSID40862124
• (2-isopropyl-5-methyl-phenyl) acetate
• RefChem:898087
• DTXCID50810934
• 208-442-8
• Thymol, acetate
• (5-methyl-2-propan-2-ylphenyl) acetate
• 5-methyl-2-(propan-2-yl)phenyl acetate
• UNII-6I29126I5V
• 2-Isopropyl-5-methylphenol acetate
• Thymol derivative, 17
• SCHEMBL250091
• CHEBI:9583
• CHEMBL3343661
• SCHEMBL29380051
• BDBM248169
• HMS1728G14
• MFCD02149365
• NSC406522
• 2-Isopropyl-5-methylphenyl acetate #
• NS00013240
• C09909
• G26065
• EN300-22486452
• Q27108438

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8443	84.43%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9264	92.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8284	82.84%
P-glycoprotein inhibitior	-	0.9724	97.24%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.6413	64.13%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9689	96.89%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.7391	73.91%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	+	0.8376	83.76%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.7152	71.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6761	67.61%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	+	0.7887	78.87%
Eye irritation	+	0.9830	98.30%
Skin irritation	-	0.5484	54.84%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4561	45.61%
Micronuclear	-	0.8252	82.52%
Hepatotoxicity	+	0.7284	72.84%
skin sensitisation	+	0.5352	53.52%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.8637	86.37%
Estrogen receptor binding	-	0.7750	77.50%
Androgen receptor binding	-	0.8182	81.82%
Thyroid receptor binding	-	0.8470	84.70%
Glucocorticoid receptor binding	-	0.8121	81.21%
Aromatase binding	-	0.7344	73.44%
PPAR gamma	-	0.8691	86.91%
Honey bee toxicity	-	0.8213	82.13%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6057	60.57%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.16%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.79%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.71%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.60%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.05%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.22%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.11%	99.17%

Plants that contains it

• Aloysia trifida
• Brucea mollis
• Elsholtzia ciliata
• Elsholtzia splendens
• Humulus scandens
• Laggera decurrens
• Lippia grata
• Lippia multiflora
• Minthostachys glabrescens
• Mosla cavaleriei
• Mosla chinensis
• Origanum acutidens
• Origanum onites
• Origanum vulgare subsp. gracile
• Thymus longicaulis
• Thymus quinquecostatus
• Thymus vulgaris
• Urolepis hecatantha
• Zataria multiflora

Cross-Links

• PubChem: 68252
• NPASS: NPC280760
• LOTUS: LTS0144610
• wikiData: Q27108438