1-[3-Methoxy-4-(3-methylbut-2-enoxy)phenyl]propan-1-one

Details

• Internal ID: 1d8824ca-eaac-4c73-8268-e3aeff6f1e16
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]propan-1-one
• SMILES (Canonical): CCC(=O)C1=CC(=C(C=C1)OCC=C(C)C)OC
• SMILES (Isomeric): CCC(=O)C1=CC(=C(C=C1)OCC=C(C)C)OC
• InChI: InChI=1S/C15H20O3/c1-5-13(16)12-6-7-14(15(10-12)17-4)18-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3
• InChI Key: OMEVUOYZZCXROJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9576	95.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9129	91.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6049	60.49%
P-glycoprotein inhibitior	-	0.8940	89.40%
P-glycoprotein substrate	-	0.7842	78.42%
CYP3A4 substrate	-	0.5649	56.49%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7120	71.20%
CYP3A4 inhibition	-	0.6640	66.40%
CYP2C9 inhibition	-	0.6955	69.55%
CYP2C19 inhibition	+	0.6638	66.38%
CYP2D6 inhibition	-	0.8578	85.78%
CYP1A2 inhibition	+	0.8533	85.33%
CYP2C8 inhibition	+	0.7671	76.71%
CYP inhibitory promiscuity	+	0.7168	71.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8061	80.61%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9585	95.85%
Eye irritation	+	0.9207	92.07%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9763	97.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7424	74.24%
Micronuclear	-	0.8186	81.86%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5326	53.26%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7075	70.75%
Acute Oral Toxicity (c)	III	0.6838	68.38%
Estrogen receptor binding	+	0.5983	59.83%
Androgen receptor binding	-	0.6445	64.45%
Thyroid receptor binding	-	0.6536	65.36%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6675	66.75%
PPAR gamma	+	0.5339	53.39%
Honey bee toxicity	-	0.9497	94.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7318	73.18%
Fish aquatic toxicity	+	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.81%	90.00%
CHEMBL2535	P11166	Glucose transporter	90.58%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.21%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.73%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.73%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	85.06%	90.20%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.94%	90.24%

Plants that contains it

• Lepidophorum repandum

Cross-Links

• PubChem: 71437697
• LOTUS: LTS0272900
• wikiData: Q105328697