[3,5-Dihydroxy-2-methyl-6-[1-(1-methylpyrrolidin-2-yl)propan-2-yloxy]oxan-4-yl] 2-methylbut-2-enoate

Details

• Internal ID: f8fc287d-b03f-4158-8e84-ff836362d3bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,5-dihydroxy-2-methyl-6-[1-(1-methylpyrrolidin-2-yl)propan-2-yloxy]oxan-4-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C19H33NO6/c1-6-11(2)18(23)26-17-15(21)13(4)25-19(16(17)22)24-12(3)10-14-8-7-9-20(14)5/h6,12-17,19,21-22H,7-10H2,1-5H3
• InChI Key: BTFVGZLFNSHZNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₃NO₆
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.23078777 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5503	55.03%
Caco-2	+	0.5214	52.14%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5601	56.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7256	72.56%
P-glycoprotein inhibitior	-	0.6253	62.53%
P-glycoprotein substrate	-	0.5724	57.24%
CYP3A4 substrate	+	0.5951	59.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.9884	98.84%
CYP2C9 inhibition	-	0.9292	92.92%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.8694	86.94%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	-	0.9360	93.60%
CYP inhibitory promiscuity	-	0.9673	96.73%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5192	51.92%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9491	94.91%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4895	48.95%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5265	52.65%
skin sensitisation	-	0.8606	86.06%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8664	86.64%
Acute Oral Toxicity (c)	III	0.6416	64.16%
Estrogen receptor binding	+	0.5944	59.44%
Androgen receptor binding	-	0.8080	80.80%
Thyroid receptor binding	+	0.6581	65.81%
Glucocorticoid receptor binding	-	0.4652	46.52%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8151	81.51%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.3915	39.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.41%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.31%	99.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.39%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.19%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.34%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.88%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.59%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.37%	95.36%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.27%	98.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.73%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.26%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.07%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.58%	93.00%
CHEMBL3837	P07711	Cathepsin L	81.77%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.62%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.47%	96.47%
CHEMBL4072	P07858	Cathepsin B	81.45%	93.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.44%	93.56%

Plants that contains it

• Schizanthus integrifolius

Cross-Links

• PubChem: 162960101
• LOTUS: LTS0214587
• wikiData: Q104945582