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(2S,3R,4R,5S,6S)-6-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2R,3S,6S)-3-amino-6-(aminomethyl)oxan-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 85ff0bf8-89a0-4c14-bae2-88f7f66e1a48
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,6-disubstituted 2-deoxystreptamines
IUPAC Name (2S,3R,4R,5S,6S)-6-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2R,3S,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H41N5O8/c1-20(29)12(7-26)31-19(14(28)17(20)25-2)33-16-11(24)5-10(23)15(13(16)27)32-18-9(22)4-3-8(6-21)30-18/h8-19,25-29H,3-7,21-24H2,1-2H3/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1
InChI Key FMXYGJMKSMWHKV-SBORNSBKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H41N5O8
Molecular Weight 479.60 g/mol
Exact Mass 479.29551328 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -4.62
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 (2S,3R,4R,5S,6S)-6-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2R,3S,6S)-3-amino-6-(aminomethyl)oxan-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 - 0.8615 86.15%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5789 57.89%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9369 93.69%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9525 95.25%
P-glycoprotein inhibitior - 0.8139 81.39%
P-glycoprotein substrate - 0.8170 81.70%
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 + 0.5000 50.00%
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 - 0.9626 96.26%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6107 61.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6514 65.14%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5477 54.77%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7394 73.94%
Acute Oral Toxicity (c) III 0.4732 47.32%
Estrogen receptor binding - 0.5366 53.66%
Androgen receptor binding + 0.5191 51.91%
Thyroid receptor binding - 0.6547 65.47%
Glucocorticoid receptor binding + 0.7253 72.53%
Aromatase binding + 0.6505 65.05%
PPAR gamma + 0.6467 64.67%
Honey bee toxicity - 0.9062 90.62%
Biodegradation - 0.7750 77.50%
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 98.02% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.46% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 94.20% 97.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.97% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.70% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.33% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.06% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.32% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 87.36% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 87.09% 97.79%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.73% 82.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.04% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.40% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.31% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.38% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 84.37% 97.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.21% 96.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.52% 91.03%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.72% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.37% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.26% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.07% 94.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.25% 97.53%
CHEMBL4040 P28482 MAP kinase ERK2 81.00% 83.82%
CHEMBL3384 Q16512 Protein kinase N1 80.99% 80.71%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.94% 88.81%

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 163056510
LOTUS LTS0144814
wikiData Q104998136