Streptoglutarimide B

Details

• Internal ID: 34d8470f-19de-4625-9355-63bd0234d8bd
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 4-[3-[(3R,5S)-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ylidene]-2-oxopropyl]piperidine-2,6-dione
• InChI: InChI=1S/C15H21NO5/c1-9-7-15(2,8-17)21-12(9)6-11(18)3-10-4-13(19)16-14(20)5-10/h6,9-10,17H,3-5,7-8H2,1-2H3,(H,16,19,20)/t9-,15+/m1/s1
• InChI Key: TXMBQGMCVSFAJD-PSLIRLAXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₅
• Molecular Weight: 295.33 g/mol
• Exact Mass: 295.14197277 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9350	93.50%
Caco-2	-	0.6386	63.86%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6839	68.39%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.7412	74.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5823	58.23%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.6866	68.66%
CYP3A4 substrate	+	0.5677	56.77%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.9587	95.87%
CYP2C9 inhibition	-	0.9014	90.14%
CYP2C19 inhibition	-	0.9322	93.22%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.9300	93.00%
CYP2C8 inhibition	-	0.7906	79.06%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5696	56.96%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9858	98.58%
Skin irritation	-	0.7289	72.89%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6955	69.55%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5237	52.37%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.5012	50.12%
Estrogen receptor binding	-	0.6850	68.50%
Androgen receptor binding	+	0.5276	52.76%
Thyroid receptor binding	-	0.5286	52.86%
Glucocorticoid receptor binding	-	0.5251	52.51%
Aromatase binding	-	0.7615	76.15%
PPAR gamma	+	0.5871	58.71%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7361	73.61%

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	97.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.39%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	87.37%	98.03%
CHEMBL325	Q13547	Histone deacetylase 1	84.53%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.16%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.55%	85.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.81%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.14%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721252
• LOTUS: LTS0088915
• wikiData: Q105266848