1-(3,4-Dimethoxyphenyl)decan-3-one

Details

• Internal ID: 07c34f8f-a578-4004-b17e-2c272e6ae1ff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1-(3,4-dimethoxyphenyl)decan-3-one
• SMILES (Canonical): CCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3
• InChI Key: WPGKEQMMTRTWDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• WPGKEQMMTRTWDF-UHFFFAOYSA-N
• 1-(3,4-Dimethoxyphenyl)decan-3-one
• 3-Decanone, 1-(3,4-dimethoxyphenyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9171	91.71%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8775	87.75%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8636	86.36%
P-glycoprotein inhibitior	-	0.6657	66.57%
P-glycoprotein substrate	+	0.5609	56.09%
CYP3A4 substrate	+	0.5074	50.74%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	+	0.3685	36.85%
CYP3A4 inhibition	-	0.8210	82.10%
CYP2C9 inhibition	-	0.8745	87.45%
CYP2C19 inhibition	-	0.5431	54.31%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	+	0.5904	59.04%
CYP2C8 inhibition	+	0.9498	94.98%
CYP inhibitory promiscuity	-	0.7465	74.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	-	0.9118	91.18%
Eye irritation	+	0.7436	74.36%
Skin irritation	-	0.7940	79.40%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8980	89.80%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6023	60.23%
skin sensitisation	-	0.7036	70.36%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5470	54.70%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7860	78.60%
Acute Oral Toxicity (c)	III	0.7497	74.97%
Estrogen receptor binding	+	0.7043	70.43%
Androgen receptor binding	-	0.4946	49.46%
Thyroid receptor binding	+	0.7050	70.50%
Glucocorticoid receptor binding	-	0.5965	59.65%
Aromatase binding	-	0.6450	64.50%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8365	83.65%
Fish aquatic toxicity	+	0.9854	98.54%

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	98.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.09%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.54%	92.08%
CHEMBL240	Q12809	HERG	90.33%	89.76%
CHEMBL1255126	O15151	Protein Mdm4	90.30%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.87%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.30%	96.95%
CHEMBL2535	P11166	Glucose transporter	87.82%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.66%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.95%	96.00%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 85807832
• NPASS: NPC246661
• LOTUS: LTS0102731
• wikiData: Q105309864