Solanapyrone Q

Details

• Internal ID: 24255710-8219-4775-bcfb-3cc3bd5bf8b6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pyran-4-one
• InChI: InChI=1S/C16H20O2/c1-11-6-7-12-4-2-3-5-14(12)16(11)15-10-13(17)8-9-18-15/h6-12,14,16H,2-5H2,1H3/t11-,12+,14+,16+/m0/s1
• InChI Key: BVLXMXPVFHENSZ-KLZCAUPSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pyran-4-one
• 2-((1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pyran-4-one
• RefChem:184198
• CHEBI:223450

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8180	81.80%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Plasma membrane	0.4432	44.32%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9796	97.96%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9093	90.93%
P-glycoprotein inhibitior	-	0.9135	91.35%
P-glycoprotein substrate	-	0.8879	88.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8226	82.26%
CYP3A4 inhibition	+	0.5468	54.68%
CYP2C9 inhibition	-	0.6984	69.84%
CYP2C19 inhibition	+	0.6625	66.25%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.8727	87.27%
CYP2C8 inhibition	-	0.8145	81.45%
CYP inhibitory promiscuity	+	0.6910	69.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4210	42.10%
Eye corrosion	-	0.9227	92.27%
Eye irritation	-	0.9812	98.12%
Skin irritation	-	0.6097	60.97%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8192	81.92%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6517	65.17%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7538	75.38%
Acute Oral Toxicity (c)	III	0.6841	68.41%
Estrogen receptor binding	-	0.6146	61.46%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	-	0.7917	79.17%
Glucocorticoid receptor binding	+	0.6702	67.02%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5650	56.50%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9512	95.12%

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	96.65%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.87%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.61%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.12%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.92%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	82.44%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.37%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.52%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587720
• LOTUS: LTS0220228
• wikiData: Q77572620