3-[3-Methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl acetate

Details

• Internal ID: c066018e-b4c0-40b4-b278-dbf8f9afee08
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl acetate
• SMILES (Canonical): CC(=CCOC1=C(C=C(C=C1)C=CCOC(=O)C)OC)C
• SMILES (Isomeric): CC(=CCOC1=C(C=C(C=C1)C=CCOC(=O)C)OC)C
• InChI: InChI=1S/C17H22O4/c1-13(2)9-11-21-16-8-7-15(12-17(16)19-4)6-5-10-20-14(3)18/h5-9,12H,10-11H2,1-4H3
• InChI Key: VBUGQXSYBXCNGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 4
• 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	+	0.9949	99.49%
Caco-2	+	0.9392	93.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8694	86.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9240	92.40%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9063	90.63%
P-glycoprotein inhibitior	-	0.6785	67.85%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	-	0.5082	50.82%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.8106	81.06%
CYP2C9 inhibition	-	0.6627	66.27%
CYP2C19 inhibition	+	0.5932	59.32%
CYP2D6 inhibition	-	0.8469	84.69%
CYP1A2 inhibition	+	0.6878	68.78%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6027	60.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6895	68.95%
Carcinogenicity (trinary)	Non-required	0.6628	66.28%
Eye corrosion	-	0.9655	96.55%
Eye irritation	+	0.5798	57.98%
Skin irritation	-	0.8014	80.14%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7136	71.36%
Micronuclear	-	0.7371	73.71%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6265	62.65%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5749	57.49%
Acute Oral Toxicity (c)	III	0.6485	64.85%
Estrogen receptor binding	+	0.8064	80.64%
Androgen receptor binding	+	0.6053	60.53%
Thyroid receptor binding	+	0.6462	64.62%
Glucocorticoid receptor binding	-	0.4872	48.72%
Aromatase binding	+	0.8414	84.14%
PPAR gamma	-	0.6158	61.58%
Honey bee toxicity	-	0.9186	91.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5507	55.07%
Fish aquatic toxicity	+	0.9909	99.09%

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	97.23%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.37%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.53%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.78%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.79%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.76%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.29%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.83%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.23%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.69%	89.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.42%	90.24%

Plants that contains it

• Coleonema pulchellum

Cross-Links

• PubChem: 85273335
• LOTUS: LTS0019243
• wikiData: Q105283507