4-Amino-4,6-dideoxyglucose-alanopine

Details

• Internal ID: d809cc69-3160-4f11-bb52-bd27ec814358
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: 2-[[1-oxo-1-[(4,5,6-trihydroxy-2-methyloxan-3-yl)amino]propan-2-yl]amino]propanoic acid
• InChI: InChI=1S/C12H22N2O7/c1-4(13-5(2)11(18)19)10(17)14-7-6(3)21-12(20)9(16)8(7)15/h4-9,12-13,15-16,20H,1-3H3,(H,14,17)(H,18,19)
• InChI Key: QNGGNVKANRAMMF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂N₂O₇
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.14270105 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -2.62
• H-Bond Acceptor: 7
• 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	-	0.9413	94.13%
Caco-2	-	0.8356	83.56%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6122	61.22%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9800	98.00%
P-glycoprotein inhibitior	-	0.9035	90.35%
P-glycoprotein substrate	-	0.8574	85.74%
CYP3A4 substrate	-	0.5501	55.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	-	0.9017	90.17%
CYP2C9 inhibition	-	0.9604	96.04%
CYP2C19 inhibition	-	0.9497	94.97%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.9755	97.55%
CYP2C8 inhibition	-	0.9652	96.52%
CYP inhibitory promiscuity	-	0.9844	98.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.7816	78.16%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7279	72.79%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6575	65.75%
skin sensitisation	-	0.9150	91.50%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.5308	53.08%
Estrogen receptor binding	-	0.6629	66.29%
Androgen receptor binding	-	0.8168	81.68%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	-	0.7710	77.10%
Aromatase binding	-	0.6627	66.27%
PPAR gamma	-	0.7137	71.37%
Honey bee toxicity	-	0.8281	82.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.8059	80.59%

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	93.03%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.36%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.10%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.19%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.87%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.37%	99.17%
CHEMBL3308	P55212	Caspase-6	83.69%	97.56%
CHEMBL3776	Q14790	Caspase-8	82.82%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.74%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.78%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.23%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586563
• LOTUS: LTS0195085
• wikiData: Q72436968