CID 22155800

Details

• Internal ID: ffccec68-3f0f-4ee2-887d-01f07df57d88
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 5-amino-6-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)oxane-3,4-diol
• InChI: InChI=1S/C9H19NO7/c10-6-8(15)7(14)5(2-12)17-9(6)16-3-4(13)1-11/h4-9,11-15H,1-3,10H2
• InChI Key: FFALEOSYTYGFGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₉NO₇
• Molecular Weight: 253.25 g/mol
• Exact Mass: 253.11615195 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -3.88
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9738	97.38%
Caco-2	-	0.9208	92.08%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5606	56.06%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9742	97.42%
P-glycoprotein inhibitior	-	0.9536	95.36%
P-glycoprotein substrate	-	0.9500	95.00%
CYP3A4 substrate	-	0.6066	60.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7909	79.09%
CYP3A4 inhibition	-	0.9832	98.32%
CYP2C9 inhibition	-	0.9366	93.66%
CYP2C19 inhibition	-	0.9114	91.14%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.9254	92.54%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9838	98.38%
Skin irritation	-	0.8295	82.95%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.7124	71.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5123	51.23%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9089	90.89%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8056	80.56%
Acute Oral Toxicity (c)	IV	0.5821	58.21%
Estrogen receptor binding	-	0.7943	79.43%
Androgen receptor binding	-	0.8176	81.76%
Thyroid receptor binding	+	0.5233	52.33%
Glucocorticoid receptor binding	-	0.5289	52.89%
Aromatase binding	-	0.6547	65.47%
PPAR gamma	-	0.5984	59.84%
Honey bee toxicity	-	0.6938	69.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.9850	98.50%

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	95.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.33%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.76%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.52%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.66%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.38%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.16%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22155800
• LOTUS: LTS0232764
• wikiData: Q77280279