D-myo-Inositol, 1-(((2S)-3-((4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl)-2-(((((1S)-1-carboxy-3-methylbutyl)amino)carbonyl)amino)-1-oxopropyl)amino)-1-deoxy-4-O-(2,4-diamino-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-

Details

• Internal ID: ae922ff3-bd29-409c-8807-d41c44fb5c55
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: 2-[[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-1-[[4-(3,5-diamino-6-methyloxan-2-yl)oxy-2,3,5,6-tetrahydroxycyclohexyl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
• InChI: InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)
• InChI Key: UDZJEGDQBWDMOF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₆N₈O₁₀
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.33368969 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: -7.20
• Atomic LogP (AlogP): -5.05
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

• 51746-09-9
• 2-[[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-1-[[4-(3,5-diamino-6-methyloxan-2-yl)oxy-2,3,5,6-tetrahydroxycyclohexyl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
• BRN 4080877
• DTXSID001098181
• D-myo-Inositol, 1-((3-(2-amino-4,5-dihydro-1H-imidazol-4-yl)-2-((((1-carboxy-3-methylbutyl)amino)carbonyl)amino)-1-oxopropyl)amino)-1-deoxy-4-O-(2,4-diamino-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-, stereoisomer
• D-myo-Inositol, 1-[[(2S)-3-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-2-[[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]amino]-1-oxopropyl]amino]-1-deoxy-4-O-(2,4-diamino-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5996	59.96%
Caco-2	-	0.8745	87.45%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Lysosomes	0.3942	39.42%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9488	94.88%
P-glycoprotein inhibitior	-	0.4348	43.48%
P-glycoprotein substrate	+	0.7745	77.45%
CYP3A4 substrate	+	0.6640	66.40%
CYP2C9 substrate	-	0.8093	80.93%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.8988	89.88%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8358	83.58%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8841	88.41%
CYP2C8 inhibition	+	0.5472	54.72%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9289	92.89%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4940	49.40%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5144	51.44%
skin sensitisation	-	0.7973	79.73%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7957	79.57%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.6990	69.90%
Androgen receptor binding	+	0.5490	54.90%
Thyroid receptor binding	+	0.5137	51.37%
Glucocorticoid receptor binding	+	0.6939	69.39%
Aromatase binding	+	0.6660	66.60%
PPAR gamma	+	0.6587	65.87%
Honey bee toxicity	-	0.7878	78.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4233	42.33%

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	98.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.59%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.63%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.03%	98.05%
CHEMBL221	P23219	Cyclooxygenase-1	93.00%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.95%	92.29%
CHEMBL3837	P07711	Cathepsin L	91.31%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	90.34%	92.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.25%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.94%	90.71%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	89.71%	95.48%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.42%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	86.72%	95.93%
CHEMBL5028	O14672	ADAM10	85.33%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.83%	98.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.91%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197190
• LOTUS: LTS0108452
• wikiData: Q105270717