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N-[(1S,2R,3S,4S,5R,6S)-4-amino-3-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide

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 57f577ef-d033-4a1f-98cb-c39331194bf7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name N-[(1S,2R,3S,4S,5R,6S)-4-amino-3-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H36N6O7/c1-7(19)9-5-4-8(20)17(30-9)31-15-11(21)13(26)16(29-3)12(14(15)27)24(2)10(25)6-23-18(22)28/h7-9,11-17,26-27H,4-6,19-21H2,1-3H3,(H3,22,23,28)/t7-,8+,9+,11-,12-,13+,14+,15-,16-,17+/m0/s1
InChI Key VKGIGFQBOYWLHV-FYPLGXBPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H36N6O7
Molecular Weight 448.50 g/mol
Exact Mass 448.26454751 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -3.88
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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N-[(1S,2R,3S,4S,5R,6S)-4-amino-3-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide

2D Structure

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2D Structure of N-[(1S,2R,3S,4S,5R,6S)-4-amino-3-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9607 96.07%
Caco-2 - 0.8017 80.17%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4045 40.45%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8993 89.93%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8422 84.22%
P-glycoprotein inhibitior - 0.6823 68.23%
P-glycoprotein substrate - 0.5074 50.74%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 0.5984 59.84%
CYP2D6 substrate - 0.8193 81.93%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8550 85.50%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.9268 92.68%
CYP2C8 inhibition - 0.7771 77.71%
CYP inhibitory promiscuity - 0.9263 92.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9743 97.43%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6254 62.54%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6486 64.86%
Acute Oral Toxicity (c) III 0.6162 61.62%
Estrogen receptor binding + 0.6096 60.96%
Androgen receptor binding - 0.7718 77.18%
Thyroid receptor binding + 0.6498 64.98%
Glucocorticoid receptor binding - 0.5752 57.52%
Aromatase binding + 0.5607 56.07%
PPAR gamma + 0.5897 58.97%
Honey bee toxicity - 0.6365 63.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.9075 90.75%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL204 P00734 Thrombin 97.78% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.60% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.98% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.55% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.52% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.83% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.27% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 89.02% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 88.86% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.19% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.08% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.74% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.47% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.39% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.81% 96.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.61% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.93% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.86% 91.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.34% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.02% 90.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.96% 96.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.10% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.04% 95.36%
CHEMBL2514 O95665 Neurotensin receptor 2 80.08% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589123
LOTUS LTS0266865
wikiData Q105287730