(3,3-Dimethyloxiran-2-yl)methyl 3,4-dimethoxybenzoate

Details

• Internal ID: ea28023c-96ff-4b1b-8ff0-e08d16442629
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: (3,3-dimethyloxiran-2-yl)methyl 3,4-dimethoxybenzoate
• SMILES (Canonical): CC1(C(O1)COC(=O)C2=CC(=C(C=C2)OC)OC)C
• SMILES (Isomeric): CC1(C(O1)COC(=O)C2=CC(=C(C=C2)OC)OC)C
• InChI: InChI=1S/C14H18O5/c1-14(2)12(19-14)8-18-13(15)9-5-6-10(16-3)11(7-9)17-4/h5-7,12H,8H2,1-4H3
• InChI Key: LBJHYTOUOIWUDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.8363	83.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8001	80.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5693	56.93%
P-glycoprotein inhibitior	-	0.8927	89.27%
P-glycoprotein substrate	-	0.8219	82.19%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.8241	82.41%
CYP3A4 inhibition	-	0.7210	72.10%
CYP2C9 inhibition	-	0.7327	73.27%
CYP2C19 inhibition	+	0.5273	52.73%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	+	0.5421	54.21%
CYP2C8 inhibition	+	0.7463	74.63%
CYP inhibitory promiscuity	-	0.7518	75.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9685	96.85%
Eye irritation	+	0.8369	83.69%
Skin irritation	-	0.8016	80.16%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4380	43.80%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.5638	56.38%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7426	74.26%
Acute Oral Toxicity (c)	III	0.5072	50.72%
Estrogen receptor binding	+	0.7375	73.75%
Androgen receptor binding	-	0.5264	52.64%
Thyroid receptor binding	+	0.6229	62.29%
Glucocorticoid receptor binding	+	0.5456	54.56%
Aromatase binding	+	0.5477	54.77%
PPAR gamma	-	0.7156	71.56%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6015	60.15%
Fish aquatic toxicity	+	0.8858	88.58%

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	96.89%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.69%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.37%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.60%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.17%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.67%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.56%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.25%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 163060853
• LOTUS: LTS0241291
• wikiData: Q105149332