Methyleutypine

Details

• Internal ID: 4dd992f0-5e0b-473b-97f6-6c7590f51fa2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 4-methoxy-3-(3-methylbut-3-en-1-ynyl)benzaldehyde
• InChI: InChI=1S/C13H12O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-9H,1H2,2-3H3
• InChI Key: SXRUMPFFTDBUEF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.6987	69.87%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8573	85.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6808	68.08%
P-glycoprotein inhibitior	-	0.9546	95.46%
P-glycoprotein substrate	-	0.8923	89.23%
CYP3A4 substrate	-	0.5513	55.13%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7580	75.80%
CYP3A4 inhibition	+	0.5471	54.71%
CYP2C9 inhibition	-	0.8668	86.68%
CYP2C19 inhibition	+	0.7045	70.45%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	+	0.8256	82.56%
CYP2C8 inhibition	+	0.5231	52.31%
CYP inhibitory promiscuity	+	0.7884	78.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6376	63.76%
Carcinogenicity (trinary)	Non-required	0.6302	63.02%
Eye corrosion	+	0.4656	46.56%
Eye irritation	+	0.9014	90.14%
Skin irritation	-	0.5293	52.93%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.8144	81.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5419	54.19%
Micronuclear	-	0.6667	66.67%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	+	0.7585	75.85%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7248	72.48%
Acute Oral Toxicity (c)	III	0.7865	78.65%
Estrogen receptor binding	-	0.5940	59.40%
Androgen receptor binding	-	0.5445	54.45%
Thyroid receptor binding	-	0.6433	64.33%
Glucocorticoid receptor binding	-	0.7110	71.10%
Aromatase binding	+	0.6814	68.14%
PPAR gamma	-	0.7397	73.97%
Honey bee toxicity	-	0.8140	81.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9855	98.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.96%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.32%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.54%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	89.30%	90.20%
CHEMBL2535	P11166	Glucose transporter	86.12%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.97%	90.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.01%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.51%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10176564
• LOTUS: LTS0054867
• wikiData: Q77504110