[4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] 2-methylpropanoate

Details

• Internal ID: 31deb472-db68-43f8-b6d7-2f2622ea72f9
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] 2-methylpropanoate
• InChI: InChI=1S/C16H20O5/c1-6-13(20-11(4)17)12-7-8-14(15(9-12)19-5)21-16(18)10(2)3/h6-10,13H,1H2,2-5H3/t13-/m0/s1
• InChI Key: AZEASYGWRLHADI-ZDUSSCGKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.5569	55.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8482	84.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6469	64.69%
P-glycoprotein inhibitior	-	0.7005	70.05%
P-glycoprotein substrate	-	0.7612	76.12%
CYP3A4 substrate	-	0.5484	54.84%
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	-	0.7984	79.84%
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	-	0.7226	72.26%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4319	43.19%
Micronuclear	-	0.5552	55.52%
Hepatotoxicity	-	0.5413	54.13%
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	-	0.6313	63.13%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	+	0.8731	87.31%
Androgen receptor binding	-	0.5387	53.87%
Thyroid receptor binding	+	0.5351	53.51%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6840	68.40%
PPAR gamma	-	0.5634	56.34%
Honey bee toxicity	-	0.5325	53.25%
Biodegradation	-	0.8000	80.00%
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	96.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.69%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.36%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.10%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	86.87%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.37%	89.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.82%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.04%	89.50%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%

Plants that contains it

• Coreopsis nuecensis
• Cosmos caudatus

Cross-Links

• PubChem: 40557591
• LOTUS: LTS0212315
• wikiData: Q104921631