[(E)-3-[3,5-dimethoxy-4-(3-methylbutanoyloxy)phenyl]prop-2-enyl] 3-methylbutanoate

Details

• Internal ID: 5b66507e-fdcf-4fbf-bf55-b85ccfc1ab5d
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [(E)-3-[3,5-dimethoxy-4-(3-methylbutanoyloxy)phenyl]prop-2-enyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(=O)CC(C)C)OC
• SMILES (Isomeric): CC(C)CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(=O)CC(C)C)OC
• InChI: InChI=1S/C21H30O6/c1-14(2)10-19(22)26-9-7-8-16-12-17(24-5)21(18(13-16)25-6)27-20(23)11-15(3)4/h7-8,12-15H,9-11H2,1-6H3/b8-7+
• InChI Key: RKTHCRKFQVOZAW-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.7924	79.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9030	90.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9014	90.14%
P-glycoprotein inhibitior	-	0.4351	43.51%
P-glycoprotein substrate	-	0.8730	87.30%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	+	0.6186	61.86%
CYP2C9 inhibition	-	0.6270	62.70%
CYP2C19 inhibition	+	0.6087	60.87%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	+	0.7006	70.06%
CYP2C8 inhibition	-	0.7799	77.99%
CYP inhibitory promiscuity	-	0.7380	73.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7245	72.45%
Carcinogenicity (trinary)	Non-required	0.5940	59.40%
Eye corrosion	-	0.9662	96.62%
Eye irritation	-	0.8006	80.06%
Skin irritation	-	0.9239	92.39%
Skin corrosion	-	0.9857	98.57%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7228	72.28%
Micronuclear	-	0.6297	62.97%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	+	0.4797	47.97%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.7019	70.19%
Androgen receptor binding	-	0.5646	56.46%
Thyroid receptor binding	+	0.6498	64.98%
Glucocorticoid receptor binding	+	0.6776	67.76%
Aromatase binding	+	0.5590	55.90%
PPAR gamma	-	0.7204	72.04%
Honey bee toxicity	-	0.7943	79.43%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	96.94%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.83%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.83%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.58%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.69%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.48%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.74%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.63%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.63%	100.00%

Plants that contains it

• Artemisia campestris subsp. variabilis

Cross-Links

• PubChem: 14753640
• LOTUS: LTS0121863
• wikiData: Q105238836