2-O-Methylpentofuranose

Details

• Internal ID: 4c32e9fd-46db-4ef7-80cc-3b7a02d193b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol
• SMILES (Canonical): COC1C(C(OC1O)CO)O
• SMILES (Isomeric): COC1C(C(OC1O)CO)O
• InChI: InChI=1S/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3
• InChI Key: STGXGJRRAJKJRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₅
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.06847348 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• SCHEMBL23026283
• STGXGJRRAJKJRG-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6418	64.18%
Caco-2	-	0.8737	87.37%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6477	64.77%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8764	87.64%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9792	97.92%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.9740	97.40%
CYP3A4 substrate	-	0.6096	60.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9601	96.01%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.8928	89.28%
CYP2C8 inhibition	-	0.9689	96.89%
CYP inhibitory promiscuity	-	0.7834	78.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6173	61.73%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.8511	85.11%
Skin irritation	-	0.8280	82.80%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6136	61.36%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9309	93.09%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5291	52.91%
Acute Oral Toxicity (c)	IV	0.4889	48.89%
Estrogen receptor binding	-	0.8456	84.56%
Androgen receptor binding	-	0.8063	80.63%
Thyroid receptor binding	-	0.6527	65.27%
Glucocorticoid receptor binding	-	0.8714	87.14%
Aromatase binding	-	0.8894	88.94%
PPAR gamma	-	0.8610	86.10%
Honey bee toxicity	-	0.8535	85.35%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9392	93.92%

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	95.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.25%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	85.06%	95.93%

Plants that contains it

• Saposhnikovia divaricata

Cross-Links

• PubChem: 560157
• NPASS: NPC73854