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(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

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 1f7bd7bd-3b11-4a6a-8079-0089096cb2d9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H39N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChI Key ARCVBMPERJRMKB-CPIRLDNISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H39N5O7
Molecular Weight 461.60 g/mol
Exact Mass 461.28494860 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -3.59
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
CHEMBL3245220
SCHEMBL16090403
D-Streptamine, O-2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

2D Structure

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2D Structure of (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9750 97.50%
Caco-2 - 0.8413 84.13%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Lysosomes 0.7387 73.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9299 92.99%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8787 87.87%
P-glycoprotein inhibitior - 0.8253 82.53%
P-glycoprotein substrate - 0.7363 73.63%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7168 71.68%
CYP3A4 inhibition - 0.9784 97.84%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9769 97.69%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3801 38.01%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.7570 75.70%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6254 62.54%
Acute Oral Toxicity (c) III 0.7013 70.13%
Estrogen receptor binding - 0.7542 75.42%
Androgen receptor binding + 0.5510 55.10%
Thyroid receptor binding - 0.7509 75.09%
Glucocorticoid receptor binding + 0.6424 64.24%
Aromatase binding + 0.6900 69.00%
PPAR gamma + 0.5948 59.48%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.8210 82.10%

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 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.31% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.92% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.78% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.33% 95.58%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.84% 92.88%
CHEMBL4208 P20618 Proteasome component C5 84.81% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.12% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.39% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.40% 96.77%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.54% 88.81%
CHEMBL5028 O14672 ADAM10 81.51% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.87% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.51% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.16% 90.24%

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 512868
LOTUS LTS0042497
wikiData Q104917237