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N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]pentadecanamide

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 c1fec8e3-b7a5-44c9-8c93-79e94e2f2075
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]pentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h16-17,21-23,26-37,43,45,48-53H,3-15,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)
InChI Key APVHSLGDMVOEMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64N4O16
Molecular Weight 832.90 g/mol
Exact Mass 832.43173197 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -2.11
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]pentadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7410 74.10%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4659 46.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9819 98.19%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7772 77.72%
P-glycoprotein inhibitior + 0.7083 70.83%
P-glycoprotein substrate + 0.5800 58.00%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition + 0.6557 65.57%
CYP2C9 inhibition - 0.7847 78.47%
CYP2C19 inhibition - 0.7782 77.82%
CYP2D6 inhibition - 0.8661 86.61%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.4458 44.58%
CYP inhibitory promiscuity - 0.7290 72.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6171 61.71%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.8182 81.82%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7171 71.71%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5604 56.04%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5787 57.87%
Acute Oral Toxicity (c) III 0.6717 67.17%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.7227 72.27%
Thyroid receptor binding - 0.5284 52.84%
Glucocorticoid receptor binding + 0.6335 63.35%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7353 73.53%
Honey bee toxicity - 0.8353 83.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5758 57.58%
Fish aquatic toxicity + 0.9241 92.41%

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 99.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.84% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.57% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 91.21% 98.59%
CHEMBL5255 O00206 Toll-like receptor 4 90.43% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.97% 97.25%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.35% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.29% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.83% 99.23%
CHEMBL2123 P51582 Pyrimidinergic receptor P2Y4 87.16% 93.39%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.15% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.22% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.92% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 84.57% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.07% 92.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.61% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.89% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.33% 95.83%

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 162988535
LOTUS LTS0186578
wikiData Q104916572