Neovasipyridone A

Details

• Internal ID: 278b1e75-59e9-4f9f-a56b-456f1859cd29
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 3-hydroxy-3-methyl-1-(2-methylbutyl)-2-[(E)-4-methylhex-2-en-2-yl]-5-propanoyl-2H-pyridin-4-one
• SMILES (Canonical): CCC(C)CN1C=C(C(=O)C(C1C(=CC(C)CC)C)(C)O)C(=O)CC
• SMILES (Isomeric): CCC(C)CN1C=C(C(=O)C(C1/C(=C/C(C)CC)/C)(C)O)C(=O)CC
• InChI: InChI=1S/C21H35NO3/c1-8-14(4)11-16(6)19-21(7,25)20(24)17(18(23)10-3)13-22(19)12-15(5)9-2/h11,13-15,19,25H,8-10,12H2,1-7H3/b16-11+
• InChI Key: NAMOYKKVUOAEJB-LFIBNONCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₅NO₃
• Molecular Weight: 349.50 g/mol
• Exact Mass: 349.26169398 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8086	80.86%
Caco-2	+	0.8003	80.03%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6922	69.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8678	86.78%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8173	81.73%
P-glycoprotein inhibitior	-	0.6043	60.43%
P-glycoprotein substrate	-	0.7042	70.42%
CYP3A4 substrate	+	0.5512	55.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.8929	89.29%
CYP2C9 inhibition	-	0.8329	83.29%
CYP2C19 inhibition	-	0.7454	74.54%
CYP2D6 inhibition	-	0.8401	84.01%
CYP1A2 inhibition	-	0.7364	73.64%
CYP2C8 inhibition	-	0.7844	78.44%
CYP inhibitory promiscuity	-	0.7792	77.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4834	48.34%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9810	98.10%
Skin irritation	-	0.7087	70.87%
Skin corrosion	-	0.8805	88.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6996	69.96%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7941	79.41%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6307	63.07%
Acute Oral Toxicity (c)	III	0.6716	67.16%
Estrogen receptor binding	-	0.6229	62.29%
Androgen receptor binding	-	0.4882	48.82%
Thyroid receptor binding	+	0.6175	61.75%
Glucocorticoid receptor binding	-	0.5952	59.52%
Aromatase binding	-	0.4893	48.93%
PPAR gamma	+	0.7190	71.90%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4762	47.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.58%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.27%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.23%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.49%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.21%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584216
• LOTUS: LTS0187043
• wikiData: Q77281069