2-(Hydroxymethyl)-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: ac47e866-6b92-4bb2-a960-3002c79aeba2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=C(OC(=C1)COC2C(C(C(C(O2)CO)O)O)O)CO
• SMILES (Isomeric): C1=C(OC(=C1)COC2C(C(C(C(O2)CO)O)O)O)CO
• InChI: InChI=1S/C12H18O8/c13-3-6-1-2-7(19-6)5-18-12-11(17)10(16)9(15)8(4-14)20-12/h1-2,8-17H,3-5H2
• InChI Key: PGKHTNSUWPMYOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₈
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.10016753 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.91
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9245	92.45%
Caco-2	-	0.8857	88.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7556	75.56%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9099	90.99%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.9656	96.56%
CYP3A4 substrate	-	0.5768	57.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.8654	86.54%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.9232	92.32%
CYP2C8 inhibition	-	0.7082	70.82%
CYP inhibitory promiscuity	-	0.8716	87.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6283	62.83%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9608	96.08%
Skin irritation	-	0.8699	86.99%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6577	65.77%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.8925	89.25%
skin sensitisation	-	0.9221	92.21%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7026	70.26%
Acute Oral Toxicity (c)	III	0.5488	54.88%
Estrogen receptor binding	-	0.5576	55.76%
Androgen receptor binding	-	0.5325	53.25%
Thyroid receptor binding	-	0.6190	61.90%
Glucocorticoid receptor binding	+	0.5722	57.22%
Aromatase binding	-	0.5822	58.22%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	-	0.6851	68.51%

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	95.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.03%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.95%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.95%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.21%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%

Plants that contains it

• Anoectochilus formosanus

Cross-Links

• PubChem: 19758192
• LOTUS: LTS0028995
• wikiData: Q105208452