Fru(b2-4)b-Glc

Details

• Internal ID: f23c3d58-3167-4876-af69-35e685839762
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)(CO)OC2C(OC(C(C2O)O)O)CO)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-5-9(7(17)8(18)11(20)22-5)23-12(3-14)10(19)6(16)4(15)2-21-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
• InChI Key: LUCDVCBTQNBACV-DCUALPFSSA-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: -4.80
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9757	97.57%
Caco-2	-	0.9133	91.33%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7202	72.02%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8988	89.88%
P-glycoprotein inhibitior	-	0.9251	92.51%
P-glycoprotein substrate	-	0.8988	89.88%
CYP3A4 substrate	-	0.5294	52.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.8998	89.98%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.9541	95.41%
CYP2C8 inhibition	-	0.9144	91.44%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9852	98.52%
Skin irritation	-	0.8748	87.48%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4156	41.56%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9304	93.04%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7578	75.78%
Acute Oral Toxicity (c)	IV	0.5134	51.34%
Estrogen receptor binding	-	0.7976	79.76%
Androgen receptor binding	-	0.6382	63.82%
Thyroid receptor binding	+	0.5882	58.82%
Glucocorticoid receptor binding	-	0.7240	72.40%
Aromatase binding	+	0.7197	71.97%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7909	79.09%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.8175	81.75%

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	98.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.30%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.10%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.02%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.94%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	80.78%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

Plants that contains it

• Rhodiola kirilowii

Cross-Links

• PubChem: 60162291
• LOTUS: LTS0146299
• wikiData: Q105157314