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4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

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 822baa1a-cb4f-4951-8d01-79c53c4cbf51
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26)
InChI Key WMUNKZAZIGVJSP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H33N5O7
Molecular Weight 407.46 g/mol
Exact Mass 407.23799841 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -5.22
H-Bond Acceptor 11
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 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9769 97.69%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4499 44.99%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.9241 92.41%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9240 92.40%
P-glycoprotein inhibitior - 0.8488 84.88%
P-glycoprotein substrate - 0.6547 65.47%
CYP3A4 substrate + 0.6233 62.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8188 81.88%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.9327 93.27%
CYP2C19 inhibition - 0.8909 89.09%
CYP2D6 inhibition - 0.9083 90.83%
CYP1A2 inhibition - 0.9270 92.70%
CYP2C8 inhibition - 0.6796 67.96%
CYP inhibitory promiscuity - 0.8753 87.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6748 67.48%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9805 98.05%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3756 37.56%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5405 54.05%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7953 79.53%
Acute Oral Toxicity (c) III 0.4970 49.70%
Estrogen receptor binding - 0.5804 58.04%
Androgen receptor binding - 0.6637 66.37%
Thyroid receptor binding + 0.6123 61.23%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5259 52.59%
PPAR gamma + 0.5298 52.98%
Honey bee toxicity - 0.7727 77.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.9427 94.27%

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 98.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.88% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.21% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.14% 98.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.04% 96.38%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.87% 82.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.38% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.62% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.22% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.61% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.08% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.88% 89.50%
CHEMBL4040 P28482 MAP kinase ERK2 86.19% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.06% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.13% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.88% 91.19%
CHEMBL2581 P07339 Cathepsin D 83.74% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.63% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.35% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.94% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.92% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.13% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.11% 91.24%
CHEMBL2514 O95665 Neurotensin receptor 2 80.96% 100.00%

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 163062066
LOTUS LTS0005467
wikiData Q104200426