D-Lyxopyranosylamine

Details

• Internal ID: 93fb538c-56fd-4d74-bcc2-e9d19d60fd2a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (3S,4S,5R)-2-aminooxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)N)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@@H](C(O1)N)O)O)O
• InChI: InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(7)1-10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5?/m1/s1
• InChI Key: RQBSUMJKSOSGJJ-AGQMPKSLSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₄
• Molecular Weight: 149.15 g/mol
• Exact Mass: 149.06880783 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.62
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• lyxosylamine
• SCHEMBL10912980
• CHEBI:133632
• DTXSID401315369
• AKOS006350583
• 67111-70-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8685	86.85%
Caco-2	-	0.9641	96.41%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3502	35.02%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9773	97.73%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9683	96.83%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9537	95.37%
CYP3A4 substrate	-	0.6995	69.95%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	-	0.9897	98.97%
CYP2C9 inhibition	-	0.9511	95.11%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.9385	93.85%
CYP2C8 inhibition	-	0.9707	97.07%
CYP inhibitory promiscuity	-	0.9878	98.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6984	69.84%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9171	91.71%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7791	77.91%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6231	62.31%
skin sensitisation	-	0.8687	86.87%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7772	77.72%
Acute Oral Toxicity (c)	III	0.5954	59.54%
Estrogen receptor binding	-	0.8378	83.78%
Androgen receptor binding	-	0.9002	90.02%
Thyroid receptor binding	-	0.6483	64.83%
Glucocorticoid receptor binding	-	0.7228	72.28%
Aromatase binding	-	0.8957	89.57%
PPAR gamma	-	0.8577	85.77%
Honey bee toxicity	-	0.6544	65.44%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.64%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.80%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.25%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.90%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.14%	92.94%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 55285017
• LOTUS: LTS0199228
• wikiData: Q105243220