4-Allyl-2,6-dimethoxyphenyl acetate

Details

• Internal ID: 59726d6d-f46c-4c99-8140-66c3143c1729
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2,6-dimethoxy-4-prop-2-enylphenyl) acetate
• InChI: InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3
• InChI Key: FDYLVSINANJYBC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 29540-11-2
• ACETIC ACID 4-ALLYL-2,6-DIMETHOXY-PHENYL ESTER
• DTXSID30616431
• FDYLVSINANJYBC-UHFFFAOYSA-N
• AKOS015965707
• ACETICACID4-ALLYL-2,6-DIMETHOXY-PHENYLESTER
• Benzene, 1-acetoxy-2,6-dimethoxy-4-(2-propenyl)-
• 2,6-DIMETHOXY-4-(PROP-2-EN-1-YL)PHENYL ACETATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6578	65.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7824	78.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9704	97.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5449	54.49%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.9233	92.33%
CYP3A4 substrate	-	0.5701	57.01%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.5091	50.91%
CYP2C9 inhibition	-	0.9622	96.22%
CYP2C19 inhibition	-	0.6387	63.87%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.6817	68.17%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5084	50.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7114	71.14%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.7276	72.76%
Eye irritation	+	0.9175	91.75%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5347	53.47%
Micronuclear	-	0.5334	53.34%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6040	60.40%
Acute Oral Toxicity (c)	III	0.5142	51.42%
Estrogen receptor binding	+	0.6295	62.95%
Androgen receptor binding	-	0.8369	83.69%
Thyroid receptor binding	-	0.6566	65.66%
Glucocorticoid receptor binding	-	0.7139	71.39%
Aromatase binding	-	0.5396	53.96%
PPAR gamma	-	0.7303	73.03%
Honey bee toxicity	-	0.7088	70.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9879	98.79%

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	97.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.51%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	83.50%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.41%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.07%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.04%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.71%	96.95%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 21627673
• LOTUS: LTS0117796
• wikiData: Q82518325