Alpha-D-Galactose-1-Phosphate

Details

• Internal ID: 56344558-1513-4bb5-9bd7-1651fcf0cd98
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
• InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
• InChI Key: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
• Popularity: 125 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃O₉P
• Molecular Weight: 260.14 g/mol
• Exact Mass: 260.02971899 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -3.10
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

• RefChem:555518
• Galactose 1-phosphate
• alpha-D-Galactose 1-phosphate
• galactose-1-phosphate
• 1-O-phosphono-alpha-D-galactopyranose
• alpha-D-Galactosyl phosphate
• alpha-D-Galactopyranosyl phosphate
• alpha-D-galactopyranose, 1-(dihydrogen phosphate)
• [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
• 4Z9Z6N3GH4
• alpha-D-Galactopyranose 1-phosphate
• CHEBI:17973
• .alpha.-D-Galactose 1-phosphate
• galactose-1-P
• alpha-D-Gal-1-P
• alpha-D-Galactose1-phosphate(and/orunspecifiedsalts)
• GL1
• a-D-Galactose 1-phosphate
• galactose-1P
• Gal-1P
• 1z4n
• 1z4o
• a-D-Galactosyl phosphate
• Gal-1-P
• bmse000151
• Epitope ID:145001
• Galactopyranose 1-phosphate
• ?-D-Galactose-1-phosphate
• UNII-4Z9Z6N3GH4
• Galactopyranose, 1-phosphate
• a-D-Galactopyranosyl phosphate
• SCHEMBL285294
• orb1987500
• 1-phosphate a-D-Galactopyranose
• DTXSID80177082
• 1-(dihydrogen phosphate) Galactitol
• MFCD00070670
• Galactitol, 1-(dihydrogen phosphate)
• .ALPHA.-D-GALACTOSYL PHOSPHATE
• AKOS027323695
• DB02317
• MD31279
• {[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
• .ALPHA.-D-GALACTOPYRANOSYL PHOSPHATE
• HY-113143
• alpha-D-Galactopyranose, 1-phosphate (6CI)
• CS-0062267
• NS00069778
• a-D-1-(dihydrogen phosphate) Galactopyranose
• .ALPHA.-D-GALACTOPYRANOSE, 1-PHOSPHATE
• C00446
• G91067
• T19334
• alpha-D-1-(dihydrogen phosphate) Galactopyranose
• alpha-D-galactopyranose 1-(dihydrogen phosphate)
• Q3082858
• alpha-D-Galactopyranose, 1-(dihydrogen phosphate) (9CI)
• .ALPHA.-D-GALACTOPYRANOSE, 1-(DIHYDROGEN PHOSPHATE)
• .alpha.-D-Galactose 1-phosphate dipotassium salt pentahydrate
• GALACTOPYRANOSE, 1-(DIHYDROGEN PHOSPHATE), .ALPHA.-D-
• Galactopyranose, 1-(dihydrogen phosphate), alpha-D- (7CI,8CI)
• (2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen phosphate
• (2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yldihydrogenphosphate
• [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9801	98.01%
Caco-2	-	0.9403	94.03%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7676	76.76%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9824	98.24%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.9904	99.04%
CYP3A4 substrate	-	0.5748	57.48%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8504	85.04%
CYP3A4 inhibition	-	0.9692	96.92%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9170	91.70%
CYP2C8 inhibition	-	0.9716	97.16%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9564	95.64%
Eye irritation	-	0.9934	99.34%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.8565	85.65%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5759	57.59%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.8449	84.49%
skin sensitisation	-	0.8645	86.45%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6453	64.53%
Acute Oral Toxicity (c)	III	0.4911	49.11%
Estrogen receptor binding	-	0.8427	84.27%
Androgen receptor binding	-	0.7070	70.70%
Thyroid receptor binding	+	0.5530	55.30%
Glucocorticoid receptor binding	-	0.5624	56.24%
Aromatase binding	-	0.7455	74.55%
PPAR gamma	-	0.6341	63.41%
Honey bee toxicity	-	0.5685	56.85%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8655	86.55%
Fish aquatic toxicity	-	0.7760	77.60%

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	92.49%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.59%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.34%	86.92%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.65%	94.01%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.85%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.30%	92.50%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 123912
• LOTUS: LTS0121487
• wikiData: Q3082858