2-Methoxy-1-(2-methoxy-4-prop-2-enylphenyl)peroxy-4-prop-2-enylbenzene

Details

• Internal ID: 19b52950-fc4d-45de-9741-cecf81013cca
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-methoxy-1-(2-methoxy-4-prop-2-enylphenyl)peroxy-4-prop-2-enylbenzene
• SMILES (Canonical): COC1=C(C=CC(=C1)CC=C)OOC2=C(C=C(C=C2)CC=C)OC
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC=C)OOC2=C(C=C(C=C2)CC=C)OC
• InChI: InChI=1S/C20H22O4/c1-5-7-15-9-11-17(19(13-15)21-3)23-24-18-12-10-16(8-6-2)14-20(18)22-4/h5-6,9-14H,1-2,7-8H2,3-4H3
• InChI Key: SEJZCZHZNVUJKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5831	58.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7259	72.59%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9762	97.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8532	85.32%
P-glycoprotein inhibitior	+	0.6646	66.46%
P-glycoprotein substrate	-	0.7843	78.43%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4437	44.37%
CYP3A4 inhibition	+	0.7525	75.25%
CYP2C9 inhibition	-	0.7245	72.45%
CYP2C19 inhibition	+	0.8287	82.87%
CYP2D6 inhibition	-	0.8620	86.20%
CYP1A2 inhibition	+	0.8600	86.00%
CYP2C8 inhibition	+	0.7722	77.22%
CYP inhibitory promiscuity	+	0.8944	89.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7221	72.21%
Carcinogenicity (trinary)	Non-required	0.5671	56.71%
Eye corrosion	-	0.8910	89.10%
Eye irritation	+	0.5889	58.89%
Skin irritation	-	0.8183	81.83%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8899	88.99%
Micronuclear	-	0.5008	50.08%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.6579	65.79%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6686	66.86%
Acute Oral Toxicity (c)	III	0.6233	62.33%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	-	0.5345	53.45%
Thyroid receptor binding	+	0.6765	67.65%
Glucocorticoid receptor binding	+	0.8302	83.02%
Aromatase binding	+	0.7174	71.74%
PPAR gamma	-	0.5302	53.02%
Honey bee toxicity	-	0.8352	83.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	94.24%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.39%	90.24%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	89.21%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.19%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.95%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.05%	95.50%

Plants that contains it

• Solanum tuberosum
• Virola surinamensis

Cross-Links

• PubChem: 87656359
• LOTUS: LTS0232674
• wikiData: Q105375535