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N-[2-[5-acetamido-6-[[2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

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 d8aa869b-b007-4215-9b68-bde659fd791c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[2-[5-acetamido-6-[[2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44N4O14/c1-9(33)27-15-18(36)17(35)13(8-39-5)41-24(15)43-23-12(7-32)40-25(16(20(23)38)28-10(2)34)42-22-11(6-31)21-14(19(22)37)29-26(44-21)30(3)4/h11-25,31-32,35-38H,6-8H2,1-5H3,(H,27,33)(H,28,34)
InChI Key ZUMIOCAXBMIRDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44N4O14
Molecular Weight 636.60 g/mol
Exact Mass 636.28540209 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP -5.70
Atomic LogP (AlogP) -5.39
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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136236-41-4
N-[2-[5-acetamido-6-[[2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
DTXSID40929302
2-(Dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]-6-O-methylhexopyranosyl}-2-[(1-hydroxyethylidene)amino]hexopyranoside

2D Structure

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2D Structure of N-[2-[5-acetamido-6-[[2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7503 75.03%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6396 63.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7694 76.94%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5642 56.42%
P-glycoprotein inhibitior + 0.6200 62.00%
P-glycoprotein substrate - 0.5658 56.58%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.8683 86.83%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.8242 82.42%
CYP2C8 inhibition - 0.6862 68.62%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6120 61.20%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3857 38.57%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5571 55.71%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4827 48.27%
Acute Oral Toxicity (c) III 0.5707 57.07%
Estrogen receptor binding + 0.6940 69.40%
Androgen receptor binding + 0.5312 53.12%
Thyroid receptor binding - 0.5368 53.68%
Glucocorticoid receptor binding + 0.5776 57.76%
Aromatase binding + 0.6002 60.02%
PPAR gamma + 0.6298 62.98%
Honey bee toxicity - 0.6765 67.65%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6991 69.91%

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 96.77% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.29% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.90% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.72% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.68% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 84.47% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.82% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.95% 89.34%
CHEMBL2581 P07339 Cathepsin D 81.94% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.66% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%

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 195828
LOTUS LTS0187957
wikiData Q82904139