[2-Methoxy-4-[1-(2-methylpropanoyloxy)prop-2-enyl]phenyl] 2-methylpropanoate

Details

• Internal ID: ab0ebf1b-5fa6-4355-9c16-67dd2582198b
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-methoxy-4-[1-(2-methylpropanoyloxy)prop-2-enyl]phenyl] 2-methylpropanoate
• InChI: InChI=1S/C18H24O5/c1-7-14(22-17(19)11(2)3)13-8-9-15(16(10-13)21-6)23-18(20)12(4)5/h7-12,14H,1H2,2-6H3
• InChI Key: ZMXFKFQNJTXZBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6494	64.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8482	84.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5753	57.53%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8015	80.15%
CYP3A4 substrate	-	0.5719	57.19%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.5099	50.99%
CYP2C9 inhibition	-	0.8190	81.90%
CYP2C19 inhibition	-	0.5525	55.25%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	+	0.5892	58.92%
CYP2C8 inhibition	-	0.8029	80.29%
CYP inhibitory promiscuity	-	0.7670	76.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6895	68.95%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.8200	82.00%
Eye irritation	-	0.7829	78.29%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3930	39.30%
Micronuclear	-	0.5552	55.52%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.8623	86.23%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6888	68.88%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	+	0.9065	90.65%
Androgen receptor binding	-	0.5112	51.12%
Thyroid receptor binding	+	0.5814	58.14%
Glucocorticoid receptor binding	+	0.6376	63.76%
Aromatase binding	+	0.6861	68.61%
PPAR gamma	-	0.5128	51.28%
Honey bee toxicity	-	0.5553	55.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6107	61.07%
Fish aquatic toxicity	+	0.9953	99.53%

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	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.16%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.82%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.55%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	87.33%	90.20%
CHEMBL4208	P20618	Proteasome component C5	87.04%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.14%	89.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.19%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.15%	90.71%

Plants that contains it

• Coreopsis nuecensis
• Cosmos pringlei

Cross-Links

• PubChem: 15293725
• LOTUS: LTS0108927
• wikiData: Q103815830