Arabinofuranobiose

Details

• Internal ID: 920405cb-0ab6-4c68-9066-5da883478daf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES (Canonical): C(C1C(C(C(O1)OC2C(OC(C2O)O)CO)O)O)O
• SMILES (Isomeric): C(C1C(C(C(O1)OC2C(OC(C2O)O)CO)O)O)O
• InChI: InChI=1S/C10H18O9/c11-1-3-5(13)6(14)10(18-3)19-8-4(2-12)17-9(16)7(8)15/h3-16H,1-2H2
• InChI Key: ODBYQUUVPXHMFN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₉
• Molecular Weight: 282.24 g/mol
• Exact Mass: 282.09508215 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -4.12
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

• CHEBI:174683
• 2-[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8858	88.58%
Caco-2	-	0.9416	94.16%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6659	66.59%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9474	94.74%
P-glycoprotein substrate	-	0.9883	98.83%
CYP3A4 substrate	-	0.5888	58.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9709	97.09%
CYP2C9 inhibition	-	0.9304	93.04%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8956	89.56%
CYP2C8 inhibition	-	0.9526	95.26%
CYP inhibitory promiscuity	-	0.9033	90.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9557	95.57%
Skin irritation	-	0.8530	85.30%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5228	52.28%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9401	94.01%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6574	65.74%
Acute Oral Toxicity (c)	IV	0.6645	66.45%
Estrogen receptor binding	-	0.8444	84.44%
Androgen receptor binding	-	0.6033	60.33%
Thyroid receptor binding	+	0.6060	60.60%
Glucocorticoid receptor binding	-	0.7079	70.79%
Aromatase binding	+	0.6261	62.61%
PPAR gamma	-	0.5953	59.53%
Honey bee toxicity	-	0.5692	56.92%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.9091	90.91%

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	92.48%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.20%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.75%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.98%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.68%	83.57%
CHEMBL3589	P55263	Adenosine kinase	85.54%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131750924
• LOTUS: LTS0117691
• wikiData: Q105189733