Nocazine B

Details

• Internal ID: 12c9fe4e-abd0-43a3-a4a9-3b0af7716ea0
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines
• IUPAC Name: (3Z,6Z)-3-benzylidene-5-methoxy-6-[(4-methoxyphenyl)methylidene]-1-methylpyrazin-2-one
• InChI: InChI=1S/C21H20N2O3/c1-23-19(14-16-9-11-17(25-2)12-10-16)20(26-3)22-18(21(23)24)13-15-7-5-4-6-8-15/h4-14H,1-3H3/b18-13-,19-14-
• InChI Key: NCBOROGHSUXZPE-SXQSXHJWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀N₂O₃
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.14739250 g/mol
• Topological Polar Surface Area (TPSA): 51.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEBI:69709
• CHEMBL1835446
• Q27138052

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.8875	88.75%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7967	79.67%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9202	92.02%
P-glycoprotein inhibitior	+	0.8361	83.61%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	+	0.5329	53.29%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	+	0.8648	86.48%
CYP2C9 inhibition	-	0.7409	74.09%
CYP2C19 inhibition	-	0.5692	56.92%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	+	0.7369	73.69%
CYP2C8 inhibition	-	0.7891	78.91%
CYP inhibitory promiscuity	+	0.9200	92.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5297	52.97%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8915	89.15%
Skin irritation	-	0.8246	82.46%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8945	89.45%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5022	50.22%
skin sensitisation	-	0.9162	91.62%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5801	58.01%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	+	0.9136	91.36%
Androgen receptor binding	+	0.8483	84.83%
Thyroid receptor binding	+	0.8301	83.01%
Glucocorticoid receptor binding	+	0.9011	90.11%
Aromatase binding	+	0.7942	79.42%
PPAR gamma	+	0.5412	54.12%
Honey bee toxicity	-	0.9204	92.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.6989	69.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.05%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.40%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.07%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	89.80%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.82%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.70%	93.99%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.68%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.94%	94.62%
CHEMBL1907	P15144	Aminopeptidase N	80.69%	93.31%

Plants that contains it

• Castanea crenata
• Castanea sativa
• Quercus robur
• Quercus suber

Cross-Links

• PubChem: 56600877
• LOTUS: LTS0089169
• wikiData: Q104389426