2-o-Methylxylose

Details

• Internal ID: 94eddf2b-9e26-4623-9cd1-6f09dce6f7bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: (2R,3S,4R)-3,4,5-trihydroxy-2-methoxypentanal
• SMILES (Canonical): COC(C=O)C(C(CO)O)O
• SMILES (Isomeric): CO[C@@H](C=O)[C@H]([C@@H](CO)O)O
• InChI: InChI=1S/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6+/m1/s1
• InChI Key: ALNDFFUAQIVVPG-SRQIZXRXSA-N
• Popularity: 42 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): 87.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.09
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 2-O-Methyl-d-xylose
• 2-Methylxyloside
• D-Xylose, 2-O-methyl-
• Xylose, 2-O-methyl-, D-
• K40894DQHT
• UNII-K40894DQHT
• 7434-28-8
• SCHEMBL616881
• CHEBI:173727
• DTXSID001316634
• (2R,3S,4R)-3,4,5-trihydroxy-2-methoxypentanal
• Q27281925

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7026	70.26%
Caco-2	-	0.8490	84.90%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7473	74.73%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9701	97.01%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9546	95.46%
CYP3A4 substrate	-	0.6304	63.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9365	93.65%
CYP2C19 inhibition	-	0.9347	93.47%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.8659	86.59%
CYP2C8 inhibition	-	0.9795	97.95%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7898	78.98%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.9515	95.15%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6513	65.13%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8333	83.33%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5872	58.72%
Acute Oral Toxicity (c)	IV	0.5774	57.74%
Estrogen receptor binding	-	0.7135	71.35%
Androgen receptor binding	-	0.8431	84.31%
Thyroid receptor binding	-	0.6833	68.33%
Glucocorticoid receptor binding	-	0.7288	72.88%
Aromatase binding	-	0.8679	86.79%
PPAR gamma	-	0.9074	90.74%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9765	97.65%

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	94.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.29%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.44%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.00%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.14%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 14536300
• LOTUS: LTS0115564
• wikiData: Q27281925