Fruf(b2-6)b-Glc

Details

• Internal ID: a4833ce8-3046-43aa-80c9-fbd71bd54d02
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-7(16)10(19)12(3-14,23-4)21-2-5-6(15)8(17)9(18)11(20)22-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1
• InChI Key: VQVUTGNNCTVJST-GWRCVIBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9657	96.57%
Caco-2	-	0.9297	92.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8039	80.39%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8985	89.85%
P-glycoprotein inhibitior	-	0.9245	92.45%
P-glycoprotein substrate	-	0.9423	94.23%
CYP3A4 substrate	-	0.5236	52.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9694	96.94%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.9375	93.75%
CYP2C8 inhibition	-	0.8489	84.89%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9707	97.07%
Skin irritation	-	0.8812	88.12%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4745	47.45%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9398	93.98%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5847	58.47%
Acute Oral Toxicity (c)	IV	0.5550	55.50%
Estrogen receptor binding	-	0.7654	76.54%
Androgen receptor binding	-	0.6975	69.75%
Thyroid receptor binding	+	0.6532	65.32%
Glucocorticoid receptor binding	-	0.6980	69.80%
Aromatase binding	+	0.7905	79.05%
PPAR gamma	+	0.6172	61.72%
Honey bee toxicity	-	0.7980	79.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7012	70.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.21%	86.92%
CHEMBL2996	Q05655	Protein kinase C delta	83.98%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.14%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21120793
• LOTUS: LTS0227930
• wikiData: Q105291542