2,3,4,6-Tetramethoxystyrene

Details

• Internal ID: d49fb168-6ff9-4460-8abd-d58754569ff1
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-ethenyl-1,3,4,5-tetramethoxybenzene
• SMILES (Canonical): COC1=CC(=C(C(=C1C=C)OC)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C(=C1C=C)OC)OC)OC
• InChI: InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3
• InChI Key: SECZTMWPGCQOKC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• SCHEMBL2218270
• SECZTMWPGCQOKC-UHFFFAOYSA-N
• 1,2,3,5-Tetramethoxy-4-vinylbenzene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7331	73.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6888	68.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9840	98.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8477	84.77%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.9629	96.29%
CYP3A4 substrate	-	0.6707	67.07%
CYP2C9 substrate	+	0.7282	72.82%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	+	0.6079	60.79%
CYP2C9 inhibition	-	0.9770	97.70%
CYP2C19 inhibition	-	0.7560	75.60%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	+	0.5566	55.66%
CYP2C8 inhibition	-	0.6526	65.26%
CYP inhibitory promiscuity	+	0.5593	55.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7721	77.21%
Carcinogenicity (trinary)	Non-required	0.5770	57.70%
Eye corrosion	-	0.6104	61.04%
Eye irritation	+	0.9663	96.63%
Skin irritation	-	0.6627	66.27%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4851	48.51%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6627	66.27%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7790	77.90%
Acute Oral Toxicity (c)	III	0.6461	64.61%
Estrogen receptor binding	-	0.5464	54.64%
Androgen receptor binding	-	0.6320	63.20%
Thyroid receptor binding	-	0.5699	56.99%
Glucocorticoid receptor binding	-	0.8503	85.03%
Aromatase binding	-	0.7266	72.66%
PPAR gamma	-	0.7029	70.29%
Honey bee toxicity	-	0.7808	78.08%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9685	96.85%

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	88.34%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.04%	83.82%

Plants that contains it

• Zieria smithii

Cross-Links

• PubChem: 614276
• LOTUS: LTS0181135
• wikiData: Q105251024