Terezine J

Details

• Internal ID: d1977a8f-1f59-4bbf-af83-af6db44addef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (3R,6R)-6-hydroxy-6-(4-hydroxybenzoyl)-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one
• InChI: InChI=1S/C16H20N2O6/c1-9(2)16(24-4)13(21)17-15(22,14(18-16)23-3)12(20)10-5-7-11(19)8-6-10/h5-9,19,22H,1-4H3,(H,17,21)/t15-,16+/m0/s1
• InChI Key: QIXVXBWYBJRYIU-JKSUJKDBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₆
• Molecular Weight: 336.34 g/mol
• Exact Mass: 336.13213636 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7285	72.85%
Caco-2	+	0.5741	57.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7623	76.23%
P-glycoprotein inhibitior	-	0.6454	64.54%
P-glycoprotein substrate	-	0.6879	68.79%
CYP3A4 substrate	+	0.5114	51.14%
CYP2C9 substrate	-	0.6014	60.14%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.8757	87.57%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.8498	84.98%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.8304	83.04%
CYP2C8 inhibition	+	0.6238	62.38%
CYP inhibitory promiscuity	-	0.9199	91.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7511	75.11%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9662	96.62%
Skin irritation	-	0.8230	82.30%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7365	73.65%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6593	65.93%
skin sensitisation	-	0.8920	89.20%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5182	51.82%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.5317	53.17%
Androgen receptor binding	+	0.6575	65.75%
Thyroid receptor binding	+	0.7177	71.77%
Glucocorticoid receptor binding	+	0.6211	62.11%
Aromatase binding	+	0.7358	73.58%
PPAR gamma	-	0.5512	55.12%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6484	64.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	92.66%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.63%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.55%	93.99%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.73%	94.97%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.38%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.55%	94.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.04%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132579595
• LOTUS: LTS0159601
• wikiData: Q105275403