Ethyl beta-fructopyranoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	dc955114-9b15-4419-967f-4f86a6e6d350
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name	(2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CCOC1(C(C(C(CO1)O)O)O)CO
SMILES (Isomeric)	CCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO
InChI	InChI=1S/C8H16O6/c1-2-13-8(4-9)7(12)6(11)5(10)3-14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
InChI Key	SNKSMYJJYVZUMV-OOJXKGFFSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₈H₁₆O₆
Molecular Weight	208.21 g/mol
Exact Mass	208.09468823 g/mol
Topological Polar Surface Area (TPSA)	99.40 Å²
XlogP	-1.90
Atomic LogP (AlogP)	-2.18
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	3

Synonyms

Top

ethyl beta-d-fructopyranoside

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9213	92.13%
Caco-2	-	0.8929	89.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7233	72.33%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9054	90.54%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.8199	81.99%
CYP3A4 substrate	-	0.5467	54.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.9533	95.33%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.8652	86.52%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.9268	92.68%
CYP2C8 inhibition	-	0.9461	94.61%
CYP inhibitory promiscuity	-	0.9684	96.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9701	97.01%
Skin irritation	-	0.8481	84.81%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6993	69.93%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9140	91.40%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5940	59.40%
Acute Oral Toxicity (c)	III	0.4939	49.39%
Estrogen receptor binding	-	0.8722	87.22%
Androgen receptor binding	-	0.7792	77.92%
Thyroid receptor binding	-	0.6199	61.99%
Glucocorticoid receptor binding	-	0.6539	65.39%
Aromatase binding	-	0.8236	82.36%
PPAR gamma	-	0.7781	77.81%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7350	73.50%
Fish aquatic toxicity	-	0.6935	69.35%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.38%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.20%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.36%	94.45%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.