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4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxyheptopyranoside

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ff60d179-5eb9-4a9d-8584-158da005aea4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 2-[4,6-diamino-3-[3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES (Canonical) CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O
SMILES (Isomeric) CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O
InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3
InChI Key BRZYSWJRSDMWLG-UHFFFAOYSA-N
Popularity 506 references in papers

Physical and Chemical Properties

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Molecular Formula C20H40N4O10
Molecular Weight 496.60 g/mol
Exact Mass 496.27444349 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -5.61
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxyheptopyranoside
CHEMBL2008763
SCHEMBL15157128
DTXSID80866146
NCI60_004683

2D Structure

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2D Structure of 4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxyheptopyranoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9770 97.70%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Lysosomes 0.7197 71.97%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.9441 94.41%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9356 93.56%
P-glycoprotein inhibitior - 0.7716 77.16%
P-glycoprotein substrate - 0.9357 93.57%
CYP3A4 substrate + 0.6476 64.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7769 77.69%
CYP3A4 inhibition - 0.9578 95.78%
CYP2C9 inhibition - 0.9028 90.28%
CYP2C19 inhibition - 0.9209 92.09%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition - 0.7109 71.09%
CYP inhibitory promiscuity - 0.9114 91.14%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5500 55.00%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9670 96.70%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis - 0.5928 59.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3734 37.34%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5395 53.95%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5790 57.90%
Acute Oral Toxicity (c) III 0.6269 62.69%
Estrogen receptor binding - 0.5779 57.79%
Androgen receptor binding + 0.5445 54.45%
Thyroid receptor binding - 0.6066 60.66%
Glucocorticoid receptor binding + 0.6437 64.37%
Aromatase binding + 0.6675 66.75%
PPAR gamma + 0.6124 61.24%
Honey bee toxicity - 0.7891 78.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.9064 90.64%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.57% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.88% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.82% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.24% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 89.41% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.09% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.88% 91.03%
CHEMBL204 P00734 Thrombin 87.94% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.91% 96.47%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.22% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.61% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.27% 92.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.60% 89.50%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.32% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.95% 85.31%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.33% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.07% 91.07%
CHEMBL2581 P07339 Cathepsin D 81.71% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.40% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.21% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 80.85% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 354578
LOTUS LTS0004499
wikiData Q103816966