3-(3,4-Dimethoxyphenyl)prop-2-enyl 3-methylbutanoate

Details

• Internal ID: e9f15be3-d5f5-47f3-9364-3d6d67ce1775
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(3,4-dimethoxyphenyl)prop-2-enyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CC(C)CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C16H22O4/c1-12(2)10-16(17)20-9-5-6-13-7-8-14(18-3)15(11-13)19-4/h5-8,11-12H,9-10H2,1-4H3
• InChI Key: MXIDITQMRZZVLC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.31
• 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	+	0.9936	99.36%
Caco-2	+	0.9404	94.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9136	91.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6498	64.98%
P-glycoprotein inhibitior	-	0.7944	79.44%
P-glycoprotein substrate	-	0.8491	84.91%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	+	0.5789	57.89%
CYP2C9 inhibition	-	0.6988	69.88%
CYP2C19 inhibition	-	0.5334	53.34%
CYP2D6 inhibition	-	0.8718	87.18%
CYP1A2 inhibition	+	0.6458	64.58%
CYP2C8 inhibition	-	0.7049	70.49%
CYP inhibitory promiscuity	-	0.5827	58.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7577	75.77%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.6995	69.95%
Skin irritation	-	0.9146	91.46%
Skin corrosion	-	0.9888	98.88%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7335	73.35%
Micronuclear	-	0.7197	71.97%
Hepatotoxicity	+	0.6305	63.05%
skin sensitisation	-	0.5693	56.93%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7358	73.58%
Acute Oral Toxicity (c)	III	0.5586	55.86%
Estrogen receptor binding	+	0.6246	62.46%
Androgen receptor binding	-	0.5507	55.07%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5162	51.62%
Aromatase binding	+	0.6964	69.64%
PPAR gamma	-	0.9334	93.34%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5193	51.93%
Fish aquatic toxicity	+	0.9916	99.16%

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	97.72%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.98%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.65%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	87.19%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.89%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.37%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.39%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.11%	89.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.44%	100.00%

Plants that contains it

• Juniperus thurifera

Cross-Links

• PubChem: 184435
• LOTUS: LTS0214594
• wikiData: Q105174166