3-[3-Methoxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-enyl acetate

Details

• Internal ID: fc7b4c9f-c9f7-44a9-8c0a-26f5aaf5b405
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-[3-methoxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-enyl acetate
• InChI: InChI=1S/C17H20O4/c1-13(2)9-11-21-16-8-7-15(12-17(16)19-4)6-5-10-20-14(3)18/h5-9,11-12H,1,10H2,2-4H3
• InChI Key: AGOGNHHFRNXYEU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.74
• 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	+	0.9951	99.51%
Caco-2	+	0.8794	87.94%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8239	82.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8913	89.13%
P-glycoprotein inhibitior	-	0.7697	76.97%
P-glycoprotein substrate	-	0.8325	83.25%
CYP3A4 substrate	+	0.5327	53.27%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.5176	51.76%
CYP2C9 inhibition	-	0.7798	77.98%
CYP2C19 inhibition	+	0.5540	55.40%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	+	0.6545	65.45%
CYP2C8 inhibition	+	0.5501	55.01%
CYP inhibitory promiscuity	+	0.6023	60.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7205	72.05%
Carcinogenicity (trinary)	Non-required	0.7205	72.05%
Eye corrosion	-	0.9551	95.51%
Eye irritation	+	0.5958	59.58%
Skin irritation	-	0.7447	74.47%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4748	47.48%
Micronuclear	-	0.6834	68.34%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7335	73.35%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5594	55.94%
Acute Oral Toxicity (c)	III	0.5231	52.31%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	-	0.5329	53.29%
Thyroid receptor binding	+	0.6126	61.26%
Glucocorticoid receptor binding	+	0.6533	65.33%
Aromatase binding	+	0.8194	81.94%
PPAR gamma	+	0.5402	54.02%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5007	50.07%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.13%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.51%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.40%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	86.45%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.92%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.60%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.56%	89.62%

Plants that contains it

• Coleonema pulchellum

Cross-Links

• PubChem: 85289149
• LOTUS: LTS0200092
• wikiData: Q104911906