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(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide

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 94c82297-cb45-459c-a217-4dae360ffe53
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62N4O16/c1-4-19(2)13-11-9-7-5-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t19?,21-,22+,23+,26+,27+,28-,29+,30+,31+,32-,33+,34+,35+,36+,37-/m0/s1
InChI Key OBNYZYAGPDNNIA-CGXQPFNJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62N4O16
Molecular Weight 830.90 g/mol
Exact Mass 830.41608190 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -2.48
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 20

Synonyms

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CHEMBL471999

2D Structure

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2D Structure of (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7198 71.98%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5193 51.93%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8380 83.80%
P-glycoprotein inhibitior + 0.7089 70.89%
P-glycoprotein substrate + 0.6675 66.75%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate + 0.5792 57.92%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition + 0.8476 84.76%
CYP2C9 inhibition - 0.7659 76.59%
CYP2C19 inhibition - 0.7898 78.98%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition - 0.8164 81.64%
CYP2C8 inhibition + 0.5856 58.56%
CYP inhibitory promiscuity - 0.7412 74.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7942 79.42%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6084 60.84%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6394 63.94%
Acute Oral Toxicity (c) III 0.6622 66.22%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding - 0.4885 48.85%
Glucocorticoid receptor binding + 0.6363 63.63%
Aromatase binding + 0.5671 56.71%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.7764 77.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6038 60.38%
Fish aquatic toxicity + 0.9676 96.76%

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
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.37% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.60% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.88% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.70% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.86% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.85% 94.66%
CHEMBL220 P22303 Acetylcholinesterase 87.78% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.76% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.48% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.04% 95.89%
CHEMBL2123 P51582 Pyrimidinergic receptor P2Y4 85.69% 93.39%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.01% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.96% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.57% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.16% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.02% 95.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.73% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.37% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.22% 90.08%

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 44559300
LOTUS LTS0258316
wikiData Q105189092