[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium

Details

• Internal ID: 16dca1da-f2b1-4810-b04c-62e0d5b92f33
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: [(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium
• InChI: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
• InChI Key: ASXBYYWOLISCLQ-HZYVHMACSA-Q
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₄₄N₇O₁₂+₃
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.30479486 g/mol
• Topological Polar Surface Area (TPSA): 347.00 Ų
• XlogP: -8.20
• Atomic LogP (AlogP): -13.23
• H-Bond Acceptor: 12
• H-Bond Donor: 15
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9827	98.27%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Lysosomes	0.7112	71.12%
OATP2B1 inhibitior	-	0.7303	73.03%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9051	90.51%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.5410	54.10%
CYP3A4 substrate	+	0.6451	64.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8351	83.51%
CYP3A4 inhibition	-	0.9587	95.87%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8853	88.53%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8870	88.70%
CYP2C8 inhibition	-	0.6795	67.95%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5627	56.27%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9347	93.47%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4662	46.62%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6468	64.68%
skin sensitisation	+	0.6358	63.58%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6325	63.25%
Acute Oral Toxicity (c)	III	0.5498	54.98%
Estrogen receptor binding	+	0.6522	65.22%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	+	0.6055	60.55%
Glucocorticoid receptor binding	+	0.5376	53.76%
Aromatase binding	+	0.6865	68.65%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.7523	75.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9143	91.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	94.21%	95.52%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.06%	96.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.32%	95.58%
CHEMBL4040	P28482	MAP kinase ERK2	89.34%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.07%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.77%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.02%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	85.84%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.77%	97.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.77%	89.34%
CHEMBL4208	P20618	Proteasome component C5	82.77%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.46%	91.07%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.96%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.70%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.62%	95.50%
CHEMBL2885	P07451	Carbonic anhydrase III	80.86%	87.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.73%	95.00%
CHEMBL1977	P11473	Vitamin D receptor	80.56%	99.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.39%	96.00%

Plants that contains it

• Pinus massoniana

Cross-Links

• PubChem: 44123450
• NPASS: NPC283971