[(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]propyl] 2-methylpropanoate

Details

• Internal ID: 0d998c5e-a6d0-4ca6-86f2-c25a407e090c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]propyl] 2-methylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)COC(=O)C(C)C)OC(=O)C(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@@H](C)COC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C18H26O4/c1-11(2)17(19)21-10-14(6)15-8-7-13(5)9-16(15)22-18(20)12(3)4/h7-9,11-12,14H,10H2,1-6H3/t14-/m0/s1
• InChI Key: ZQXJXXRHBMIAOU-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8670	86.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9093	90.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7573	75.73%
P-glycoprotein inhibitior	-	0.7549	75.49%
P-glycoprotein substrate	-	0.9109	91.09%
CYP3A4 substrate	-	0.6079	60.79%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	+	0.6286	62.86%
CYP2C19 inhibition	-	0.6213	62.13%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	+	0.8330	83.30%
CYP2C8 inhibition	-	0.8784	87.84%
CYP inhibitory promiscuity	-	0.6836	68.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6022	60.22%
Carcinogenicity (trinary)	Non-required	0.5645	56.45%
Eye corrosion	-	0.9449	94.49%
Eye irritation	-	0.8528	85.28%
Skin irritation	-	0.9043	90.43%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6919	69.19%
Micronuclear	-	0.7952	79.52%
Hepatotoxicity	-	0.5191	51.91%
skin sensitisation	+	0.5311	53.11%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5108	51.08%
Acute Oral Toxicity (c)	III	0.5256	52.56%
Estrogen receptor binding	+	0.8037	80.37%
Androgen receptor binding	+	0.5218	52.18%
Thyroid receptor binding	-	0.5676	56.76%
Glucocorticoid receptor binding	-	0.4942	49.42%
Aromatase binding	+	0.5354	53.54%
PPAR gamma	-	0.7136	71.36%
Honey bee toxicity	-	0.8798	87.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6607	66.07%
Fish aquatic toxicity	+	0.9951	99.51%

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	95.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.69%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.29%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.87%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.18%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.90%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.69%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

• Helenium puberulum
• Picradeniopsis multiflora

Cross-Links

• PubChem: 162904863
• LOTUS: LTS0039209
• wikiData: Q105381811