Methyl Multijuguinate

Details

• Internal ID: d075b15f-348a-481e-afb2-fd52b5f88fd5
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: methyl 4-(5-hydroxy-6-methyl-2-pyridinyl)butanoate
• InChI: InChI=1S/C11H15NO3/c1-8-10(13)7-6-9(12-8)4-3-5-11(14)15-2/h6-7,13H,3-5H2,1-2H3
• InChI Key: GCAMBACYWCGZAG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₃
• Molecular Weight: 209.24 g/mol
• Exact Mass: 209.10519334 g/mol
• Topological Polar Surface Area (TPSA): 59.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Methyl multijuguinic acid
• RefChem:157944
• methyl 4-(5-hydroxy-6-methylpyridin-2-yl)butanoate
• CHEMBL2023557

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8439	84.39%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8859	88.59%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9427	94.27%
P-glycoprotein inhibitior	-	0.9886	98.86%
P-glycoprotein substrate	-	0.8578	85.78%
CYP3A4 substrate	-	0.5482	54.82%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.9385	93.85%
CYP2C19 inhibition	-	0.8636	86.36%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	-	0.7978	79.78%
CYP2C8 inhibition	-	0.6206	62.06%
CYP inhibitory promiscuity	-	0.8221	82.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.7308	73.08%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.7927	79.27%
Skin irritation	-	0.6877	68.77%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5226	52.26%
Micronuclear	-	0.6815	68.15%
Hepatotoxicity	-	0.5392	53.92%
skin sensitisation	-	0.8996	89.96%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5754	57.54%
Acute Oral Toxicity (c)	III	0.7293	72.93%
Estrogen receptor binding	-	0.4923	49.23%
Androgen receptor binding	-	0.7550	75.50%
Thyroid receptor binding	-	0.6604	66.04%
Glucocorticoid receptor binding	-	0.4635	46.35%
Aromatase binding	-	0.7326	73.26%
PPAR gamma	-	0.5842	58.42%
Honey bee toxicity	-	0.9700	97.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.8827	88.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.55%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.89%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.52%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.76%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.61%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.19%	96.00%

Plants that contains it

• Senna multijuga

Cross-Links

• PubChem: 57379201
• LOTUS: LTS0109847
• wikiData: Q105006172