[(2S)-2-[5-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]oxiran-2-yl]methyl acetate

Details

• Internal ID: 80177ab4-e699-4b64-bc71-6aeb09dcb542
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(2S)-2-[5-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]oxiran-2-yl]methyl acetate
• InChI: InChI=1S/C17H24O5/c1-11-7-15(22-16(3,4)5)13(8-14(11)19-6)17(10-21-17)9-20-12(2)18/h7-8H,9-10H2,1-6H3/t17-/m1/s1
• InChI Key: AAAOYRYYYQBEKQ-QGZVFWFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.97
• 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	+	0.9825	98.25%
Caco-2	+	0.8532	85.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8756	87.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5241	52.41%
P-glycoprotein inhibitior	-	0.7693	76.93%
P-glycoprotein substrate	-	0.7926	79.26%
CYP3A4 substrate	+	0.5879	58.79%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8310	83.10%
CYP3A4 inhibition	-	0.7925	79.25%
CYP2C9 inhibition	-	0.7682	76.82%
CYP2C19 inhibition	+	0.5145	51.45%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.7109	71.09%
CYP2C8 inhibition	-	0.6208	62.08%
CYP inhibitory promiscuity	-	0.6878	68.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5160	51.60%
Eye corrosion	-	0.9701	97.01%
Eye irritation	+	0.7211	72.11%
Skin irritation	-	0.8227	82.27%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.5993	59.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6843	68.43%
Acute Oral Toxicity (c)	III	0.5714	57.14%
Estrogen receptor binding	+	0.8280	82.80%
Androgen receptor binding	-	0.5159	51.59%
Thyroid receptor binding	+	0.6798	67.98%
Glucocorticoid receptor binding	+	0.5679	56.79%
Aromatase binding	+	0.5490	54.90%
PPAR gamma	+	0.6651	66.51%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9495	94.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.68%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.48%	97.14%
CHEMBL5028	O14672	ADAM10	85.16%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.97%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.22%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.58%	96.77%

Plants that contains it

• Mikania luetzelburgii

Cross-Links

• PubChem: 163185217
• LOTUS: LTS0096564
• wikiData: Q104907792