(2,6-Dimethoxy-4-prop-1-enylphenyl) 2-methylbut-2-enoate

Details

• Internal ID: cb0d2ada-5180-4b0a-a611-d6eb41f0f413
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2,6-dimethoxy-4-prop-1-enylphenyl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=CC1=CC(=C(C(=C1)OC)OC(=O)C(=CC)C)OC
• SMILES (Isomeric): CC=CC1=CC(=C(C(=C1)OC)OC(=O)C(=CC)C)OC
• InChI: InChI=1S/C16H20O4/c1-6-8-12-9-13(18-4)15(14(10-12)19-5)20-16(17)11(3)7-2/h6-10H,1-5H3
• InChI Key: WGPUUNUYCNVGDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9366	93.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7817	78.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7792	77.92%
P-glycoprotein inhibitior	-	0.6835	68.35%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.8037	80.37%
CYP2C9 inhibition	-	0.9624	96.24%
CYP2C19 inhibition	+	0.5990	59.90%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.5233	52.33%
CYP2C8 inhibition	-	0.6865	68.65%
CYP inhibitory promiscuity	+	0.6091	60.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7132	71.32%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.8485	84.85%
Eye irritation	+	0.7286	72.86%
Skin irritation	-	0.6895	68.95%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6894	68.94%
Micronuclear	+	0.6133	61.33%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5068	50.68%
Acute Oral Toxicity (c)	III	0.4102	41.02%
Estrogen receptor binding	+	0.8477	84.77%
Androgen receptor binding	-	0.6578	65.78%
Thyroid receptor binding	+	0.6703	67.03%
Glucocorticoid receptor binding	-	0.6437	64.37%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	-	0.6405	64.05%
Honey bee toxicity	-	0.6846	68.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9826	98.26%

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	94.15%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.45%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.83%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.58%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.85%	94.73%

Plants that contains it

• Solidago odora

Cross-Links

• PubChem: 162967037
• LOTUS: LTS0058531
• wikiData: Q105304800