Fuzinoside

Details

• Internal ID: 2877bc4b-23bc-4a82-9319-84f044baa916
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol
• SMILES (Canonical): C(C(CO)OC1C(C(C(O1)C(CO)O)OC2C(C(C(O2)C(CO)O)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)OC(CO)CO)O)O)O)O)O
• InChI: InChI=1S/C15H28O13/c16-1-5(2-17)25-15-10(24)13(12(27-15)7(21)4-19)28-14-9(23)8(22)11(26-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15-/m1/s1
• InChI Key: MIYYLDCMNHYDID-YZXWXWCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₁₃
• Molecular Weight: 416.37 g/mol
• Exact Mass: 416.15299094 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -6.02
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

• GlyTouCan:G69281QH
• G69281QH

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8661	86.61%
Caco-2	-	0.8878	88.78%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5942	59.42%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.8798	87.98%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	+	0.5110	51.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9775	97.75%
CYP2C9 inhibition	-	0.9528	95.28%
CYP2C19 inhibition	-	0.9291	92.91%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.9093	90.93%
CYP2C8 inhibition	-	0.8994	89.94%
CYP inhibitory promiscuity	-	0.9468	94.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.8388	83.88%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6628	66.28%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	-	0.6697	66.97%
skin sensitisation	-	0.9388	93.88%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4517	45.17%
Acute Oral Toxicity (c)	IV	0.6062	60.62%
Estrogen receptor binding	-	0.7108	71.08%
Androgen receptor binding	+	0.5207	52.07%
Thyroid receptor binding	+	0.6579	65.79%
Glucocorticoid receptor binding	-	0.7278	72.78%
Aromatase binding	+	0.7825	78.25%
PPAR gamma	+	0.5277	52.77%
Honey bee toxicity	-	0.6638	66.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7934	79.34%
Fish aquatic toxicity	-	0.9364	93.64%

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	92.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.43%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.84%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.26%	97.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.50%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.10%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.67%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.55%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.27%	95.89%
CHEMBL3589	P55263	Adenosine kinase	81.00%	98.05%

Plants that contains it

• Aconitum carmichaelii

Cross-Links

• PubChem: 102339571
• NPASS: NPC127623