Fucosamine, D-

Details

• Internal ID: 18bfc11f-bc5b-4c9f-b667-dcb3b47a666c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (3R,4R,5R,6R)-3-amino-6-methyloxane-2,4,5-triol
• InChI: InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6?/m1/s1
• InChI Key: TVTGZVYLUHVBAJ-GASJEMHNSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₄
• Molecular Weight: 163.17 g/mol
• Exact Mass: 163.08445790 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• SCHEMBL476385
• CHEBI:79970
• DTXSID501297748
• 2-Amino-2,6-dideoxy-D-galactose
• 2-Amino-2,6-dideoxygalactopyranose
• 6736-51-2
• Q27149138

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8173	81.73%
Caco-2	-	0.9466	94.66%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5428	54.28%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9662	96.62%
P-glycoprotein inhibitior	-	0.9739	97.39%
P-glycoprotein substrate	-	0.9593	95.93%
CYP3A4 substrate	-	0.6720	67.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7948	79.48%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.9408	94.08%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9334	93.34%
CYP2C8 inhibition	-	0.9800	98.00%
CYP inhibitory promiscuity	-	0.9624	96.24%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7146	71.46%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9621	96.21%
Skin irritation	-	0.7704	77.04%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	+	0.6063	60.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7840	78.40%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5644	56.44%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6281	62.81%
Acute Oral Toxicity (c)	III	0.4792	47.92%
Estrogen receptor binding	-	0.8390	83.90%
Androgen receptor binding	-	0.9358	93.58%
Thyroid receptor binding	-	0.6586	65.86%
Glucocorticoid receptor binding	-	0.8632	86.32%
Aromatase binding	-	0.7894	78.94%
PPAR gamma	-	0.8494	84.94%
Honey bee toxicity	-	0.9230	92.30%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9468	94.68%

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	90.37%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.97%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11744954
• LOTUS: LTS0267474
• wikiData: Q27149138