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(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhexadecanamide

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 7c25b31e-8dbf-4915-9fc1-1c787c50447a
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h35-42,44,46-52H,3-34H2,1-2H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1
InChI Key GCVYVUQPZFDIAK-GDGDGXLOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H87NO10
Molecular Weight 790.20 g/mol
Exact Mass 789.63299797 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 7.11
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6881 68.81%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7698 76.98%
OATP2B1 inhibitior - 0.5616 56.16%
OATP1B1 inhibitior + 0.8789 87.89%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7507 75.07%
P-glycoprotein inhibitior + 0.6344 63.44%
P-glycoprotein substrate - 0.6186 61.86%
CYP3A4 substrate + 0.6347 63.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.8312 83.12%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9192 91.92%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition - 0.7759 77.59%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.8013 80.13%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6743 67.43%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6039 60.39%
Acute Oral Toxicity (c) III 0.6707 67.07%
Estrogen receptor binding + 0.7337 73.37%
Androgen receptor binding - 0.5462 54.62%
Thyroid receptor binding - 0.5962 59.62%
Glucocorticoid receptor binding - 0.5461 54.61%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.6323 63.23%
Honey bee toxicity - 0.9035 90.35%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5077 50.77%
Fish aquatic toxicity - 0.6228 62.28%

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 99.47% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.49% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.82% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.70% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.28% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 91.30% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.76% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 90.54% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.32% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.67% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.62% 98.05%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.29% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.86% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.13% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.77% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.68% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.99% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.29% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.99% 96.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.60% 85.94%
CHEMBL2514 O95665 Neurotensin receptor 2 81.72% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.57% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.89% 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 13942513
LOTUS LTS0082251
wikiData Q105006522