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

Details

• Internal ID: cb72ee97-dd17-4da3-b10a-e77abe6d534c
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(2R,3R)-3-methyloxiran-2-yl]phenyl] (3S)-3-methylpentanoate
• SMILES (Canonical): CCC(C)CC(=O)OC1=CC=C(C=C1)C2C(O2)C
• SMILES (Isomeric): CC[C@H](C)CC(=O)OC1=CC=C(C=C1)[C@@H]2[C@H](O2)C
• InChI: InChI=1S/C15H20O3/c1-4-10(2)9-14(16)18-13-7-5-12(6-8-13)15-11(3)17-15/h5-8,10-11,15H,4,9H2,1-3H3/t10-,11+,15-/m0/s1
• InChI Key: FFUFLYAPXFJSBF-RWSFTLGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 3
• 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	+	0.9972	99.72%
Caco-2	+	0.9108	91.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7795	77.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8692	86.92%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6286	62.86%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.9203	92.03%
CYP3A4 substrate	-	0.5412	54.12%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.8767	87.67%
CYP2C9 inhibition	-	0.6939	69.39%
CYP2C19 inhibition	-	0.5432	54.32%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9217	92.17%
CYP inhibitory promiscuity	-	0.5535	55.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7424	74.24%
Carcinogenicity (trinary)	Non-required	0.5069	50.69%
Eye corrosion	-	0.9383	93.83%
Eye irritation	-	0.8662	86.62%
Skin irritation	-	0.6902	69.02%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7392	73.92%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6257	62.57%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	+	0.6071	60.71%
Androgen receptor binding	+	0.6019	60.19%
Thyroid receptor binding	-	0.7246	72.46%
Glucocorticoid receptor binding	-	0.8166	81.66%
Aromatase binding	+	0.6685	66.85%
PPAR gamma	-	0.7464	74.64%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9774	97.74%

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	96.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.84%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.31%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.16%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.96%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.83%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.93%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.34%	90.71%

Plants that contains it

• Anisopappus pinnatifida

Cross-Links

• PubChem: 162991841
• LOTUS: LTS0185013
• wikiData: Q104994675