L-Fuculose 1-phosphate

Details

• Internal ID: 29a4f8ca-de7e-43ae-a69c-4602164ba918
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates
• IUPAC Name: [(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
• SMILES (Canonical): CC(C(C(C(=O)COP(=O)(O)O)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1
• InChI Key: KNYGWWDTPGSEPD-LFRDXLMFSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃O₈P
• Molecular Weight: 244.14 g/mol
• Exact Mass: 244.03480437 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• 6-deoxy-1-O-phosphono-L-tagatose
• 6-deoxy-L-tagatose 1-(dihydrogen phosphate)
• 6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)
• 92418-41-2
• CHEBI:16647
• DTXSID60919184
• [(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
• C01099
• Q27102011

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9401	94.01%
Caco-2	-	0.9561	95.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8785	87.85%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9487	94.87%
P-glycoprotein inhibitior	-	0.9340	93.40%
P-glycoprotein substrate	-	0.9332	93.32%
CYP3A4 substrate	-	0.5870	58.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8103	81.03%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8928	89.28%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.9085	90.85%
CYP2C8 inhibition	-	0.9832	98.32%
CYP inhibitory promiscuity	-	0.9716	97.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	+	0.5000	50.00%
Eye irritation	-	0.9778	97.78%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6995	69.95%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5111	51.11%
skin sensitisation	-	0.8670	86.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7608	76.08%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7521	75.21%
Acute Oral Toxicity (c)	III	0.5887	58.87%
Estrogen receptor binding	-	0.6221	62.21%
Androgen receptor binding	-	0.7219	72.19%
Thyroid receptor binding	-	0.6261	62.61%
Glucocorticoid receptor binding	-	0.7072	70.72%
Aromatase binding	-	0.7609	76.09%
PPAR gamma	-	0.6804	68.04%
Honey bee toxicity	-	0.6821	68.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.5773	57.73%

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	96.19%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.32%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.85%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.59%	87.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.36%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.97%	99.17%
CHEMBL3308	P55212	Caspase-6	81.68%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6857415
• LOTUS: LTS0253680
• wikiData: Q27102011