PlantaeDB Logo
Login Sign-up

N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-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

Top
Internal ID 1f9d1eaf-fa8b-4ae8-904d-4a92b3546964
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
SMILES (Canonical) CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)OC)N)N
SMILES (Isomeric) CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)OC)N)N
InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)
InChI Key FBYTVIISAJWXNX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C18H36N6O5
Molecular Weight 416.50 g/mol
Exact Mass 416.27471827 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -2.66
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
77312-55-1
RefChem:79991
N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
orb3141799
SCHEMBL30599023
DTXSID00998554
TN11399
6-Amino-2-hydroxy-3-{[N-(iminomethyl)glycyl](methyl)amino}-4-methoxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-(methylamino)hexopyranoside
D-allo-Inositol, 2-amino-1-O-(2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-erythro-hexopyranosyl)-2,3,5-trideoxy-5-((((iminomethyl)amino)acetyl)methylamino)-4-O-methyl-

2D Structure

Top
2D Structure of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9400 94.00%
Caco-2 - 0.7540 75.40%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.6460 64.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5642 56.42%
P-glycoprotein inhibitior - 0.6594 65.94%
P-glycoprotein substrate - 0.5666 56.66%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8073 80.73%
CYP3A4 inhibition - 0.9297 92.97%
CYP2C9 inhibition - 0.8621 86.21%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.8284 82.84%
CYP1A2 inhibition - 0.9272 92.72%
CYP2C8 inhibition + 0.4542 45.42%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9806 98.06%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5941 59.41%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5070 50.70%
Acute Oral Toxicity (c) III 0.6193 61.93%
Estrogen receptor binding + 0.6504 65.04%
Androgen receptor binding - 0.6831 68.31%
Thyroid receptor binding + 0.7061 70.61%
Glucocorticoid receptor binding - 0.4924 49.24%
Aromatase binding + 0.5468 54.68%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6463 64.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.8766 87.66%

Targets

Top

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 97.33% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.71% 83.82%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.88% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.11% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.00% 95.58%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.97% 94.33%
CHEMBL204 P00734 Thrombin 91.77% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.24% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.47% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.46% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.51% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.47% 96.77%
CHEMBL5028 O14672 ADAM10 85.12% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.03% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.31% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.74% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.66% 89.00%

Plants that contains it

Top
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

Top
PubChem 196024
LOTUS LTS0143933
wikiData Q82991188