3',4'-Dimethoxyacetophenone

Details

• Internal ID: 3ebb9ea1-9e47-482d-9971-cc29a9bdc79b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3,4-dimethoxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CC(=O)C1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
• InChI Key: IQZLUWLMQNGTIW-UHFFFAOYSA-N
• Popularity: 145 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 3',4'-Dimethoxyacetophenone
• 1-(3,4-Dimethoxyphenyl)ethanone
• Acetoveratrone
• 3,4-DIMETHOXYACETOPHENONE
• Ethanone, 1-(3,4-dimethoxyphenyl)-
• 3,4-Dimethoxyphenyl methyl ketone
• 1-(3,4-Dimethoxyphenyl)ethan-1-one
• Acetophenone, 3',4'-dimethoxy-
• 4-Acetylveratrole
• MFCD00008737
• NSC 18708
• UNII-5RV6436S8A
• 5RV6436S8A
• EINECS 214-468-0
• NSC 16944
• NSC-16944
• NSC-18708
• AI3-11163
• Acetophenone,4'-dimethoxy-
• Ethanone,4-dimethoxyphenyl)-
• 3,4-dimethoxyphenylacetal
• bmse010033
• 3, 4-dimethoxyacetophenone
• 3,4-dimethoxy acetophenone
• SCHEMBL76834
• 3',4'-dimethyoxyacetophenone
• 3,'-4'-Dimethoxyacetophenone
• CHEMBL4218890
• DTXSID4061549
• CHEBI:86576
• 1-(3,4-dimethoxyphenyl)-ethanon
• 1-(3,4-dimethoxyphenyl)-ethanone
• NSC16944
• NSC18708
• STR01828
• 3?,4?-DIMETHOXYACETOPHENONE
• 1-(3,4-Dimethoxy-phenyl)-ethanone
• 1-(3,4-Dimethoxyphenyl)ethanone #
• 3',4'-Dimethoxyacetophenone, 98%
• AC7907
• STK399977
• 1-(3,4-dimethoxyphenyl)-1-ethanone
• ACETOPHENONE, 3,4-DIMETHOXY-
• AKOS000120461
• AM10708
• CS-W005151
• GF-0115
• 3',4'-Dimethoxyacetophenone, >=98%
• 1-(4,5-DIMETHOXYPHENYL)ETHANONE
• AC-15467
• SY015105
• D1878
• FT-0614336
• EN300-16176
• 3',4'-Dimethoxyacetophenone, analytical standard
• 4'-Hydroxy-3'-methoxyacetophenone, methyl ether
• A802955
• AQ-917/40710349
• Q222993
• W-108624
• 3',4'-Dimethoxyacetophenone, purum, >=97.0% (GC)
• Z54182939
• F0191-0032
• 3 inverted exclamation mark ,4 inverted exclamation mark -Dimethoxyacetophenone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8770	87.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9130	91.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9753	97.53%
OATP1B3 inhibitior	+	0.9814	98.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9590	95.90%
P-glycoprotein substrate	-	0.8772	87.72%
CYP3A4 substrate	-	0.6723	67.23%
CYP2C9 substrate	-	0.8142	81.42%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.9784	97.84%
CYP2C19 inhibition	-	0.5959	59.59%
CYP2D6 inhibition	-	0.9670	96.70%
CYP1A2 inhibition	+	0.6738	67.38%
CYP2C8 inhibition	+	0.4455	44.55%
CYP inhibitory promiscuity	-	0.6626	66.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7653	76.53%
Carcinogenicity (trinary)	Non-required	0.4971	49.71%
Eye corrosion	+	0.9288	92.88%
Eye irritation	+	0.9941	99.41%
Skin irritation	+	0.6476	64.76%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5073	50.73%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8533	85.33%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5169	51.69%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	-	0.8579	85.79%
Androgen receptor binding	-	0.8410	84.10%
Thyroid receptor binding	-	0.8369	83.69%
Glucocorticoid receptor binding	-	0.8860	88.60%
Aromatase binding	-	0.7653	76.53%
PPAR gamma	-	0.8947	89.47%
Honey bee toxicity	-	0.9781	97.81%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7466	74.66%
Fish aquatic toxicity	+	0.8646	86.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	93.52%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.23%	98.75%
CHEMBL4208	P20618	Proteasome component C5	89.32%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.84%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	83.31%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.86%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.62%	96.00%

Plants that contains it

• Diospyros maritima
• Imperata cylindrica
• Iris pallida

Cross-Links

• PubChem: 14328
• NPASS: NPC258425
• LOTUS: LTS0042007
• wikiData: Q222993