2-O-Methylgalactose

Details

• Internal ID: 61f9ec0a-1fe1-4cb7-a4bd-6f64daf909d9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-methoxyhexanal
• SMILES (Canonical): COC(C=O)C(C(C(CO)O)O)O
• SMILES (Isomeric): CO[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
• InChI: InChI=1S/C7H14O6/c1-13-5(3-9)7(12)6(11)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6+,7-/m1/s1
• InChI Key: QRAXLHLYZJCAKB-JRTVQGFMSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₆
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.72
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• 2-o-methyl-d-galactose
• D-Galactose, 2-O-methyl-
• UNII-727U1X4N76
• 4060-33-7
• 727U1X4N76
• SCHEMBL1369560
• Q27266041

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4720	47.20%
Caco-2	-	0.8946	89.46%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7399	73.99%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9678	96.78%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.9475	94.75%
CYP3A4 substrate	-	0.6242	62.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9242	92.42%
CYP2C19 inhibition	-	0.9239	92.39%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8568	85.68%
CYP2C8 inhibition	-	0.9756	97.56%
CYP inhibitory promiscuity	-	0.9574	95.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7858	78.58%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9956	99.56%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5985	59.85%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8708	87.08%
skin sensitisation	-	0.9172	91.72%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6460	64.60%
Acute Oral Toxicity (c)	IV	0.6254	62.54%
Estrogen receptor binding	-	0.8019	80.19%
Androgen receptor binding	-	0.8296	82.96%
Thyroid receptor binding	-	0.6678	66.78%
Glucocorticoid receptor binding	-	0.5957	59.57%
Aromatase binding	-	0.8900	89.00%
PPAR gamma	-	0.8827	88.27%
Honey bee toxicity	-	0.8499	84.99%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.9725	97.25%

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	94.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.79%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.20%	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: 21117001
• LOTUS: LTS0019569
• wikiData: Q27266041