beta-D-galactofuranose

Details

• Internal ID: b390d77b-6ae0-494a-aabb-5640f48fa00e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
• SMILES (Canonical): C(C(C1C(C(C(O1)O)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1
• InChI Key: AVVWPBAENSWJCB-DGPNFKTASA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₆
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.06338810 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.22
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• 7045-51-4
• Galf
• TC2Q4G87B7
• Galactofuranose, beta-D-
• UNII-TC2Q4G87B7
• CHEBI:59497
• (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
• beta-galactofuranose
• GZL
• SCHEMBL363729
• AVVWPBAENSWJCB-DGPNFKTASA-N
• GALACTOFURANOSE, .BETA.-D-
• Q27126749
• WURCS=2.0/1,1,0/(a2112h-1b_1-4)/1/
• (2R,3R,4R,5S)-5-((R)-1,2-Dihydroxyethyl)tetrahydrofuran-2,3,4-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7062	70.62%
Caco-2	-	0.9511	95.11%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5172	51.72%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9842	98.42%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.9739	97.39%
CYP3A4 substrate	-	0.6588	65.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9676	96.76%
CYP2C9 inhibition	-	0.9567	95.67%
CYP2C19 inhibition	-	0.9540	95.40%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9303	93.03%
CYP2C8 inhibition	-	0.9817	98.17%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7131	71.31%
Micronuclear	-	0.7967	79.67%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9292	92.92%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5559	55.59%
Acute Oral Toxicity (c)	IV	0.6117	61.17%
Estrogen receptor binding	-	0.8825	88.25%
Androgen receptor binding	-	0.8346	83.46%
Thyroid receptor binding	-	0.6295	62.95%
Glucocorticoid receptor binding	-	0.6938	69.38%
Aromatase binding	-	0.7941	79.41%
PPAR gamma	-	0.8591	85.91%
Honey bee toxicity	-	0.8238	82.38%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8534	85.34%
Fish aquatic toxicity	-	0.9338	93.38%

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	90.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL3589	P55263	Adenosine kinase	84.72%	98.05%
CHEMBL2581	P07339	Cathepsin D	83.01%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	81.49%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.27%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.96%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11019448
• LOTUS: LTS0144158
• wikiData: Q27126749