4-[3-[4-(3,4-Dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene

Details

• Internal ID: 08981ceb-1baf-4b83-a351-dcd91f1d323c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
• InChI: InChI=1S/C24H30O5/c1-18(9-10-20-12-14-22(26-3)24(17-20)28-5)29-15-7-6-8-19-11-13-21(25-2)23(16-19)27-4/h6,8-14,16-18H,7,15H2,1-5H3
• InChI Key: RTZZXNQCBVVMGU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.20932405 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7151	71.51%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8526	85.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9756	97.56%
P-glycoprotein inhibitior	+	0.8755	87.55%
P-glycoprotein substrate	-	0.7638	76.38%
CYP3A4 substrate	-	0.5408	54.08%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	+	0.3493	34.93%
CYP3A4 inhibition	+	0.5492	54.92%
CYP2C9 inhibition	-	0.6658	66.58%
CYP2C19 inhibition	+	0.6783	67.83%
CYP2D6 inhibition	-	0.8951	89.51%
CYP1A2 inhibition	+	0.6969	69.69%
CYP2C8 inhibition	-	0.6679	66.79%
CYP inhibitory promiscuity	+	0.7908	79.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Non-required	0.6513	65.13%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8541	85.41%
Skin irritation	-	0.8344	83.44%
Skin corrosion	-	0.9835	98.35%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9569	95.69%
Micronuclear	-	0.8441	84.41%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8394	83.94%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7439	74.39%
Acute Oral Toxicity (c)	III	0.6985	69.85%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	+	0.7500	75.00%
Thyroid receptor binding	+	0.6862	68.62%
Glucocorticoid receptor binding	+	0.8317	83.17%
Aromatase binding	+	0.7545	75.45%
PPAR gamma	+	0.5701	57.01%
Honey bee toxicity	-	0.8852	88.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9682	96.82%

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	97.79%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.94%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.29%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.88%	99.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.72%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	85.33%	90.20%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.06%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	82.83%	93.31%
CHEMBL2535	P11166	Glucose transporter	82.50%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 75041513
• LOTUS: LTS0104765
• wikiData: Q105245526