Unii-5W92XS394H

Details

• Internal ID: 7f5532bf-9b86-4071-a9fc-8de51a637c29
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides
• IUPAC Name: (2S,3R,4S,6R)-4-(dimethylamino)-6-methyloxane-2,3-diol
• SMILES (Canonical): CC1CC(C(C(O1)O)O)N(C)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H]([C@H](O1)O)O)N(C)C
• InChI: InChI=1S/C8H17NO3/c1-5-4-6(9(2)3)7(10)8(11)12-5/h5-8,10-11H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
• InChI Key: ZOYWWAGVGBSJDL-CWKFCGSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇NO₃
• Molecular Weight: 175.23 g/mol
• Exact Mass: 175.12084340 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• alpha-D-desosamine
• 5W92XS394H
• 119179-97-4
• 3,4,6-Trideoxy-3-(dimethylamino)-alpha-D-xylo-hexopyranose
• alpha-D-Xylo-hexopyranose, 3,4,6-trideoxy-3-(dimethylamino)-
• .ALPHA.-D-DESOSAMINE
• (2S,3R,4S,6R)-4-(dimethylamino)-6-methyloxane-2,3-diol
• .ALPHA.-D-XYLO-HEXOPYRANOSE, 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-
• 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.ALPHA.-D-XYLO-HEXOPYRANOSE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5605	56.05%
Caco-2	-	0.6687	66.87%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4905	49.05%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9756	97.56%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.9028	90.28%
CYP3A4 substrate	-	0.5306	53.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3792	37.92%
CYP3A4 inhibition	-	0.9622	96.22%
CYP2C9 inhibition	-	0.9006	90.06%
CYP2C19 inhibition	-	0.8769	87.69%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.8555	85.55%
CYP2C8 inhibition	-	0.9939	99.39%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.5869	58.69%
Skin irritation	-	0.7502	75.02%
Skin corrosion	-	0.8676	86.76%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5662	56.62%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6211	62.11%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5730	57.30%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	-	0.8693	86.93%
Androgen receptor binding	-	0.9179	91.79%
Thyroid receptor binding	-	0.6501	65.01%
Glucocorticoid receptor binding	-	0.9039	90.39%
Aromatase binding	-	0.8438	84.38%
PPAR gamma	-	0.8273	82.73%
Honey bee toxicity	-	0.8591	85.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8163	81.63%

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	94.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.30%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.10%	98.46%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.26%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.18%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.98%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.21%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.13%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11344295
• LOTUS: LTS0012665
• wikiData: Q105380785