Sapinopyridione

Details

• Internal ID: 5d42284b-c74a-47e5-9e11-f22eb953c6ad
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 6-methyl-2-(2-methylbutanoyl)-1-oxa-7-azaspiro[2.5]oct-5-ene-4,8-dione
• InChI: InChI=1S/C12H15NO4/c1-4-6(2)9(15)10-12(17-10)8(14)5-7(3)13-11(12)16/h5-6,10H,4H2,1-3H3,(H,13,16)
• InChI Key: GAWXSBCGUQFYOO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₄
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.10010796 g/mol
• Topological Polar Surface Area (TPSA): 75.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.6053	60.53%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4845	48.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9041	90.41%
P-glycoprotein inhibitior	-	0.9573	95.73%
P-glycoprotein substrate	-	0.7656	76.56%
CYP3A4 substrate	-	0.5526	55.26%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.7920	79.20%
CYP2C19 inhibition	-	0.8170	81.70%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.7762	77.62%
CYP2C8 inhibition	-	0.8613	86.13%
CYP inhibitory promiscuity	-	0.8323	83.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5213	52.13%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9566	95.66%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6142	61.42%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6066	60.66%
skin sensitisation	-	0.7861	78.61%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7219	72.19%
Acute Oral Toxicity (c)	III	0.5709	57.09%
Estrogen receptor binding	-	0.6092	60.92%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	-	0.5201	52.01%
Aromatase binding	-	0.5872	58.72%
PPAR gamma	-	0.6348	63.48%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6573	65.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.21%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.49%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.00%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.00%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.64%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.61%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.07%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.06%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	81.24%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	80.89%	98.59%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.88%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.63%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53462728
• LOTUS: LTS0236467
• wikiData: Q104166961