3,5-Dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

Details

• Internal ID: c0360818-b4a7-49e4-b964-5a5449032b40
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3,5-dimethoxy-4-(3-methylbut-2-enoxy)benzaldehyde
• InChI: InChI=1S/C14H18O4/c1-10(2)5-6-18-14-12(16-3)7-11(9-15)8-13(14)17-4/h5,7-9H,6H2,1-4H3
• InChI Key: RUHPVABIDKCXIA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 74474-51-4
• 3,5-dimethoxy-4-(3-methylbut-2-enoxy)benzaldehyde
• MEGxp0_001826
• DTXSID50636010
• 3,5-Dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9377	93.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4718	47.18%
P-glycoprotein inhibitior	-	0.8457	84.57%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	-	0.5645	56.45%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.7288	72.88%
CYP3A4 inhibition	-	0.6449	64.49%
CYP2C9 inhibition	-	0.6991	69.91%
CYP2C19 inhibition	+	0.7745	77.45%
CYP2D6 inhibition	-	0.8378	83.78%
CYP1A2 inhibition	+	0.8881	88.81%
CYP2C8 inhibition	-	0.7156	71.56%
CYP inhibitory promiscuity	+	0.7157	71.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7788	77.88%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	-	0.9515	95.15%
Eye irritation	+	0.8737	87.37%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8337	83.37%
Micronuclear	-	0.6945	69.45%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.4745	47.45%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5061	50.61%
Acute Oral Toxicity (c)	III	0.6224	62.24%
Estrogen receptor binding	+	0.5998	59.98%
Androgen receptor binding	-	0.7816	78.16%
Thyroid receptor binding	-	0.5373	53.73%
Glucocorticoid receptor binding	-	0.7578	75.78%
Aromatase binding	+	0.5429	54.29%
PPAR gamma	-	0.5725	57.25%
Honey bee toxicity	-	0.9084	90.84%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9852	98.52%

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	94.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.40%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.26%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.43%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.23%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.50%	95.50%
CHEMBL2535	P11166	Glucose transporter	82.29%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.14%	90.24%

Plants that contains it

• Dimerostemma bishopii

Cross-Links

• PubChem: 24094153
• LOTUS: LTS0224851
• wikiData: Q82544524