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2-[[3-[(3-acetamido-6-aminohexanoyl)amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid

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 29048913-9f14-4342-9bdd-06559d0f5075
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name 2-[[3-[(3-acetamido-6-aminohexanoyl)amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)
InChI Key LDYDNDBXTDINHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H38N8O10
Molecular Weight 562.60 g/mol
Exact Mass 562.27108944 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP -8.50
Atomic LogP (AlogP) -5.66
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-[(3-acetamido-6-aminohexanoyl)amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7768 77.68%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5219 52.19%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8517 85.17%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7636 76.36%
P-glycoprotein inhibitior + 0.5968 59.68%
P-glycoprotein substrate + 0.6954 69.54%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8291 82.91%
CYP3A4 inhibition - 0.9769 97.69%
CYP2C9 inhibition - 0.9175 91.75%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8872 88.72%
CYP2C8 inhibition + 0.5155 51.55%
CYP inhibitory promiscuity - 0.9873 98.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6138 61.38%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.5864 58.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5192 51.92%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6174 61.74%
skin sensitisation - 0.8165 81.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6082 60.82%
Acute Oral Toxicity (c) III 0.5513 55.13%
Estrogen receptor binding + 0.6416 64.16%
Androgen receptor binding + 0.5384 53.84%
Thyroid receptor binding - 0.5327 53.27%
Glucocorticoid receptor binding + 0.5747 57.47%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.5716 57.16%
Honey bee toxicity - 0.7960 79.60%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.8384 83.84%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.84% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.54% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.08% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.57% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.44% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 88.68% 94.73%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.39% 82.86%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.81% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.71% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.10% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.06% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.83% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.76% 95.50%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 85.45% 96.28%
CHEMBL3776 Q14790 Caspase-8 85.19% 97.06%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 85.04% 95.55%
CHEMBL221 P23219 Cyclooxygenase-1 83.68% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.66% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.26% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 83.17% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 82.06% 100.00%
CHEMBL5028 O14672 ADAM10 81.78% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.01% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

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 76020869
LOTUS LTS0196452
wikiData Q104170856