Solanapyrone P

Details

• Internal ID: 7d4b09f5-2553-443a-8e78-956796e49c71
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 6-[(1R,2S,4aR,6R,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2,3-dihydropyran-4-one
• InChI: InChI=1S/C16H22O3/c1-10-2-3-11-8-12(17)4-5-14(11)16(10)15-9-13(18)6-7-19-15/h2-3,9-12,14,16-17H,4-8H2,1H3/t10-,11-,12+,14+,16+/m0/s1
• InChI Key: LUYYXPOZFWRTEE-HCBXJVOMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8071	80.71%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7874	78.74%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7514	75.14%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.7711	77.11%
CYP3A4 substrate	+	0.6043	60.43%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.8635	86.35%
CYP2C9 inhibition	-	0.9460	94.60%
CYP2C19 inhibition	-	0.7866	78.66%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.6552	65.52%
CYP2C8 inhibition	-	0.8616	86.16%
CYP inhibitory promiscuity	-	0.8928	89.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9664	96.64%
Eye irritation	-	0.9775	97.75%
Skin irritation	-	0.7083	70.83%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7425	74.25%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.4362	43.62%
Estrogen receptor binding	+	0.6218	62.18%
Androgen receptor binding	+	0.7190	71.90%
Thyroid receptor binding	-	0.6405	64.05%
Glucocorticoid receptor binding	+	0.6769	67.69%
Aromatase binding	-	0.6382	63.82%
PPAR gamma	-	0.5073	50.73%
Honey bee toxicity	-	0.8679	86.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7371	73.71%

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	97.63%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.26%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.27%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL1871	P10275	Androgen Receptor	91.41%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.65%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.83%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.65%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.34%	96.77%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.75%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588021
• LOTUS: LTS0140553
• wikiData: Q105157714