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(2R,3R,4R,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,6S)-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-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 1fa64727-f17e-4f23-9a93-a1a96c809f8b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,6-disubstituted 2-deoxystreptamines
IUPAC Name (2R,3R,4R,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,6S)-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H40N4O9/c1-20(29)12(7-25)31-19(14(28)17(20)24-2)33-16-10(23)5-9(22)15(13(16)27)32-18-11(26)4-3-8(6-21)30-18/h8-19,24-29H,3-7,21-23H2,1-2H3/t8-,9+,10-,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-/m0/s1
InChI Key HOPVWUPEXCXQIF-QXGRKHRSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H40N4O9
Molecular Weight 480.60 g/mol
Exact Mass 480.27952887 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -4.58
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,6S)-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-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 - 0.9800 98.00%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.5789 57.89%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.9333 93.33%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9627 96.27%
P-glycoprotein inhibitior - 0.8125 81.25%
P-glycoprotein substrate - 0.7532 75.32%
CYP3A4 substrate + 0.6570 65.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7233 72.33%
CYP3A4 inhibition - 0.9890 98.90%
CYP2C9 inhibition - 0.9356 93.56%
CYP2C19 inhibition - 0.9051 90.51%
CYP2D6 inhibition - 0.9024 90.24%
CYP1A2 inhibition - 0.9221 92.21%
CYP2C8 inhibition + 0.5303 53.03%
CYP inhibitory promiscuity - 0.9538 95.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6454 64.54%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9615 96.15%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.5907 59.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7119 71.19%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5023 50.23%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6514 65.14%
Acute Oral Toxicity (c) III 0.4732 47.32%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.5397 53.97%
Thyroid receptor binding - 0.6238 62.38%
Glucocorticoid receptor binding + 0.7033 70.33%
Aromatase binding + 0.6654 66.54%
PPAR gamma + 0.6493 64.93%
Honey bee toxicity - 0.8799 87.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.9408 94.08%

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 98.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.11% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.12% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 92.87% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 92.30% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.92% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.29% 95.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 89.97% 97.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.53% 95.83%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.17% 82.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.54% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.17% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 85.51% 97.64%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.20% 95.17%
CHEMBL4581 P52732 Kinesin-like protein 1 84.91% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.76% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.69% 91.03%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.73% 91.83%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.40% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.46% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.20% 91.07%
CHEMBL3384 Q16512 Protein kinase N1 80.12% 80.71%

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 163000020
LOTUS LTS0054983
wikiData Q105031472