3-Furanmethanol glucoside

Details

• Internal ID: 1d331bea-7811-42f6-a7eb-8369ebec96e6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=COC=C1COC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=COC=C1COC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C11H16O7/c12-3-7-8(13)9(14)10(15)11(18-7)17-5-6-1-2-16-4-6/h1-2,4,7-15H,3,5H2
• InChI Key: SPFOGLIFWSAONR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₇
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEBI:168761
• 2-(uran-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9316	93.16%
Caco-2	-	0.7996	79.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9450	94.50%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.9627	96.27%
CYP2C9 inhibition	-	0.9340	93.40%
CYP2C19 inhibition	-	0.8800	88.00%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.9199	91.99%
CYP2C8 inhibition	-	0.7052	70.52%
CYP inhibitory promiscuity	-	0.8290	82.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5658	56.58%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.8604	86.04%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5203	52.03%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9155	91.55%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6195	61.95%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	-	0.8591	85.91%
Androgen receptor binding	-	0.5508	55.08%
Thyroid receptor binding	-	0.7499	74.99%
Glucocorticoid receptor binding	-	0.6504	65.04%
Aromatase binding	-	0.8382	83.82%
PPAR gamma	-	0.5383	53.83%
Honey bee toxicity	-	0.8175	81.75%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	-	0.8004	80.04%

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	94.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.26%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.94%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.31%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.23%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.72%	95.93%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 78302646
• LOTUS: LTS0190108
• wikiData: Q105257396