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(2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide

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 46508016-7a49-4a33-931c-85c4a25a17dd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(57)50(64)53-38(43(58)39(56)33-31-29-27-25-14-12-10-8-6-4-2)37-65-51-48(63)46(61)49(42(36-55)67-51)68-52-47(62)45(60)44(59)41(35-54)66-52/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64)/t38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,51+,52-/m0/s1
InChI Key COHXISRGLIOQAB-MIBMAECBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H101NO15
Molecular Weight 980.40 g/mol
Exact Mass 979.71712151 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 5.72
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 43

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7595 75.95%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7250 72.50%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6207 62.07%
P-glycoprotein inhibitior + 0.6839 68.39%
P-glycoprotein substrate - 0.5506 55.06%
CYP3A4 substrate + 0.6629 66.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7703 77.03%
CYP2C9 inhibition - 0.9335 93.35%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.8518 85.18%
CYP1A2 inhibition - 0.9239 92.39%
CYP2C8 inhibition - 0.6920 69.20%
CYP inhibitory promiscuity - 0.8550 85.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6783 67.83%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7195 71.95%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7251 72.51%
skin sensitisation - 0.8900 89.00%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5574 55.74%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding + 0.5555 55.55%
Thyroid receptor binding - 0.5824 58.24%
Glucocorticoid receptor binding - 0.4915 49.15%
Aromatase binding + 0.6608 66.08%
PPAR gamma + 0.6588 65.88%
Honey bee toxicity - 0.8223 82.23%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5352 53.52%
Fish aquatic toxicity - 0.5087 50.87%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.84% 97.29%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.81% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.09% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.46% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.79% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 92.82% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.50% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.16% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.03% 91.24%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.32% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.38% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.28% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.71% 95.58%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.59% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.94% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.79% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.76% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.68% 91.81%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.56% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.34% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.10% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.72% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.09% 97.25%
CHEMBL3776 Q14790 Caspase-8 80.13% 97.06%

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 21594720
LOTUS LTS0239380
wikiData Q104967003