[2-(3-Methyloxiran-2-yl)-4-(2-methylpropanoyloxy)phenyl] 2-methylbut-2-enoate

Details

• Internal ID: 2134f8c6-0097-435d-8039-4cd6922e0a9a
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-(3-methyloxiran-2-yl)-4-(2-methylpropanoyloxy)phenyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C=C(C=C1)OC(=O)C(C)C)C2C(O2)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1=C(C=C(C=C1)OC(=O)C(C)C)C2C(O2)C
• InChI: InChI=1S/C18H22O5/c1-6-11(4)18(20)23-15-8-7-13(22-17(19)10(2)3)9-14(15)16-12(5)21-16/h6-10,12,16H,1-5H3
• InChI Key: FOVBSXKQAYLJKF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.58
• 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	+	0.9929	99.29%
Caco-2	+	0.7337	73.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8420	84.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7018	70.18%
P-glycoprotein inhibitior	-	0.5154	51.54%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	+	0.5302	53.02%
CYP2C9 substrate	+	0.5792	57.92%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.8603	86.03%
CYP2C9 inhibition	-	0.5848	58.48%
CYP2C19 inhibition	+	0.8327	83.27%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	+	0.5920	59.20%
CYP2C8 inhibition	-	0.6726	67.26%
CYP inhibitory promiscuity	+	0.7449	74.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7682	76.82%
Carcinogenicity (trinary)	Non-required	0.4875	48.75%
Eye corrosion	-	0.9571	95.71%
Eye irritation	-	0.6654	66.54%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7128	71.28%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.6612	66.12%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6910	69.10%
Acute Oral Toxicity (c)	III	0.5764	57.64%
Estrogen receptor binding	+	0.8972	89.72%
Androgen receptor binding	+	0.5780	57.80%
Thyroid receptor binding	-	0.4924	49.24%
Glucocorticoid receptor binding	+	0.7097	70.97%
Aromatase binding	+	0.8095	80.95%
PPAR gamma	+	0.5782	57.82%
Honey bee toxicity	-	0.6480	64.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	97.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.56%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.49%	91.07%
CHEMBL4208	P20618	Proteasome component C5	87.20%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.09%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.37%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

• Pimpinella diversifolia

Cross-Links

• PubChem: 163046108
• LOTUS: LTS0170398
• wikiData: Q104998974