CID 139587263

Details

• Internal ID: d299c913-86ed-4980-8453-34f8eb0ea162
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 4-[(5R,6S)-5-hydroxy-6-[(2R,3R)-2-hydroxy-3-methyl-4-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione
• InChI: InChI=1S/C15H21NO7/c1-7-5-23-15(20,8(7)2)14-12(19)13(21-6-22-14)9-3-10(17)16-11(18)4-9/h8-9,12-14,19-20H,1,3-6H2,2H3,(H,16,17,18)/t8-,12-,13?,14+,15-/m1/s1
• InChI Key: ULQATHQJWVNXEJ-DTARJOARSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₇
• Molecular Weight: 327.33 g/mol
• Exact Mass: 327.13180201 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -0.95
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7936	79.36%
Caco-2	-	0.7565	75.65%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6172	61.72%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7082	70.82%
P-glycoprotein inhibitior	-	0.7980	79.80%
P-glycoprotein substrate	-	0.6074	60.74%
CYP3A4 substrate	+	0.5858	58.58%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.8379	83.79%
CYP2C9 inhibition	-	0.7970	79.70%
CYP2C19 inhibition	-	0.8029	80.29%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8767	87.67%
CYP2C8 inhibition	-	0.8625	86.25%
CYP inhibitory promiscuity	-	0.8977	89.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.5853	58.53%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.7417	74.17%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5165	51.65%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6461	64.61%
Acute Oral Toxicity (c)	III	0.5282	52.82%
Estrogen receptor binding	+	0.6219	62.19%
Androgen receptor binding	+	0.5883	58.83%
Thyroid receptor binding	+	0.7194	71.94%
Glucocorticoid receptor binding	+	0.6769	67.69%
Aromatase binding	+	0.5195	51.95%
PPAR gamma	+	0.7132	71.32%
Honey bee toxicity	-	0.8398	83.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7531	75.31%

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	95.23%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.08%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.61%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.58%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.46%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.39%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.25%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.13%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.11%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	80.94%	98.03%

Plants that contains it

• Sesbania drummondii

Cross-Links

• PubChem: 139587263
• LOTUS: LTS0162104
• wikiData: Q77561383