Aminoribose

Details

• Internal ID: c1c2df87-4137-4226-93a3-b304d9433aa7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanamide
• SMILES (Canonical): C(C(C(C(C(=O)N)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H]([C@H](C(=O)N)O)O)O)O
• InChI: InChI=1S/C5H11NO5/c6-5(11)4(10)3(9)2(8)1-7/h2-4,7-10H,1H2,(H2,6,11)/t2-,3-,4-/m1/s1
• InChI Key: NFFPKRVXIPSSQR-BXXZVTAOSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₅
• Molecular Weight: 165.14 g/mol
• Exact Mass: 165.06372245 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -3.45
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• SCHEMBL1591176

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6012	60.12%
Caco-2	-	0.9900	99.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5397	53.97%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9697	96.97%
OATP1B3 inhibitior	-	0.2602	26.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9827	98.27%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9503	95.03%
CYP3A4 substrate	-	0.7350	73.50%
CYP2C9 substrate	-	0.8150	81.50%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.9402	94.02%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9330	93.30%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8777	87.77%
CYP2C8 inhibition	-	0.9944	99.44%
CYP inhibitory promiscuity	-	0.9700	97.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7382	73.82%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8274	82.74%
Skin irritation	-	0.8313	83.13%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9485	94.85%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.6110	61.10%
Estrogen receptor binding	-	0.8723	87.23%
Androgen receptor binding	-	0.8445	84.45%
Thyroid receptor binding	-	0.7017	70.17%
Glucocorticoid receptor binding	-	0.7239	72.39%
Aromatase binding	-	0.9015	90.15%
PPAR gamma	-	0.8299	82.99%
Honey bee toxicity	-	0.9604	96.04%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9919	99.19%

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	94.87%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.42%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.71%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

• Angylocalyx pynaertii

Cross-Links

• PubChem: 18646782
• LOTUS: LTS0189447
• wikiData: Q105178443