3-(4-Acetyloxy-3,5-dimethoxyphenyl)prop-2-enoxymethyl 2-methylbut-2-enoate

Details

• Internal ID: a63878be-6fbf-4bb3-bd56-6ed20a75a5ee
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoxymethyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCOCC=CC1=CC(=C(C(=C1)OC)OC(=O)C)OC
• SMILES (Isomeric): CC=C(C)C(=O)OCOCC=CC1=CC(=C(C(=C1)OC)OC(=O)C)OC
• InChI: InChI=1S/C19H24O7/c1-6-13(2)19(21)25-12-24-9-7-8-15-10-16(22-4)18(26-14(3)20)17(11-15)23-5/h6-8,10-11H,9,12H2,1-5H3
• InChI Key: KFXQGQPYRLXSLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7435	74.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8265	82.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9143	91.43%
P-glycoprotein inhibitior	+	0.6803	68.03%
P-glycoprotein substrate	-	0.8581	85.81%
CYP3A4 substrate	+	0.5335	53.35%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.6930	69.30%
CYP2C9 inhibition	-	0.7260	72.60%
CYP2C19 inhibition	+	0.5970	59.70%
CYP2D6 inhibition	-	0.8755	87.55%
CYP1A2 inhibition	-	0.5129	51.29%
CYP2C8 inhibition	-	0.5694	56.94%
CYP inhibitory promiscuity	-	0.5103	51.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6831	68.31%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9672	96.72%
Eye irritation	-	0.8453	84.53%
Skin irritation	-	0.8144	81.44%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8477	84.77%
Micronuclear	-	0.5012	50.12%
Hepatotoxicity	+	0.5830	58.30%
skin sensitisation	+	0.4936	49.36%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.8419	84.19%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5772	57.72%
Acute Oral Toxicity (c)	III	0.6433	64.33%
Estrogen receptor binding	+	0.8732	87.32%
Androgen receptor binding	-	0.5385	53.85%
Thyroid receptor binding	+	0.7242	72.42%
Glucocorticoid receptor binding	+	0.7669	76.69%
Aromatase binding	+	0.6056	60.56%
PPAR gamma	-	0.5994	59.94%
Honey bee toxicity	-	0.7508	75.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	96.33%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.00%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.27%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.85%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%

Plants that contains it

• Solidago decurrens

Cross-Links

• PubChem: 162998356
• LOTUS: LTS0245022
• wikiData: Q105140608