[4-[(2R,3R)-3-methyloxiran-2-yl]phenyl] 3-methylbutanoate

Details

• Internal ID: 34b1a4e8-0a82-4a0d-bf99-64d5f7bd9ad7
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(2R,3R)-3-methyloxiran-2-yl]phenyl] 3-methylbutanoate
• SMILES (Canonical): CC1C(O1)C2=CC=C(C=C2)OC(=O)CC(C)C
• SMILES (Isomeric): C[C@@H]1[C@H](O1)C2=CC=C(C=C2)OC(=O)CC(C)C
• InChI: InChI=1S/C14H18O3/c1-9(2)8-13(15)17-12-6-4-11(5-7-12)14-10(3)16-14/h4-7,9-10,14H,8H2,1-3H3/t10-,14+/m1/s1
• InChI Key: XJCYTMWTYJBKQV-YGRLFVJLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8482	84.82%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8782	87.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7593	75.93%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.9486	94.86%
CYP3A4 substrate	-	0.5598	55.98%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.9129	91.29%
CYP2C9 inhibition	-	0.6294	62.94%
CYP2C19 inhibition	-	0.5344	53.44%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.5685	56.85%
CYP2C8 inhibition	-	0.9480	94.80%
CYP inhibitory promiscuity	-	0.6165	61.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7141	71.41%
Carcinogenicity (trinary)	Non-required	0.4726	47.26%
Eye corrosion	-	0.9125	91.25%
Eye irritation	+	0.5299	52.99%
Skin irritation	-	0.7559	75.59%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3907	39.07%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5809	58.09%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5560	55.60%
Acute Oral Toxicity (c)	III	0.5462	54.62%
Estrogen receptor binding	-	0.5186	51.86%
Androgen receptor binding	+	0.5351	53.51%
Thyroid receptor binding	-	0.7595	75.95%
Glucocorticoid receptor binding	-	0.8529	85.29%
Aromatase binding	+	0.7502	75.02%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.8935	89.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9577	95.77%

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	96.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.50%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.26%	93.56%

Plants that contains it

• Anisopappus pinnatifida

Cross-Links

• PubChem: 12442758
• LOTUS: LTS0221086
• wikiData: Q105328877