Propan-2-yl 4-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]but-3-enoate

Details

• Internal ID: f92a7b20-d2c6-4a88-b66b-c16d791f0d7c
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: propan-2-yl 4-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]but-3-enoate
• InChI: InChI=1S/C18H24O5/c1-12(2)18(20)23-15-10-9-14(11-16(15)21-5)7-6-8-17(19)22-13(3)4/h6-7,9-13H,8H2,1-5H3
• InChI Key: WBWMHGAXMIGTAD-UHFFFAOYSA-N
• Popularity: 2 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: 3.90
• Atomic LogP (AlogP): 3.61
• 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	+	0.9888	98.88%
Caco-2	+	0.7543	75.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8611	86.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6430	64.30%
P-glycoprotein inhibitior	-	0.6183	61.83%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.6354	63.54%
CYP2C9 inhibition	-	0.7323	73.23%
CYP2C19 inhibition	+	0.5409	54.09%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.5664	56.64%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6308	63.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6864	68.64%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9232	92.32%
Eye irritation	-	0.8233	82.33%
Skin irritation	-	0.8839	88.39%
Skin corrosion	-	0.9820	98.20%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4860	48.60%
Micronuclear	-	0.6352	63.52%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7865	78.65%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6953	69.53%
Acute Oral Toxicity (c)	III	0.7057	70.57%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	+	0.6110	61.10%
Glucocorticoid receptor binding	+	0.7525	75.25%
Aromatase binding	+	0.7655	76.55%
PPAR gamma	-	0.7723	77.23%
Honey bee toxicity	-	0.7184	71.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6093	60.93%
Fish aquatic toxicity	+	0.9785	97.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.11%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.85%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.54%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.46%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.22%	92.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.05%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.76%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.37%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.73%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.49%	95.50%

Plants that contains it

• Coreopsis verticillata

Cross-Links

• PubChem: 162870464
• LOTUS: LTS0143775
• wikiData: Q105301126