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N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxytricosanamide

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 8760eb35-e055-4448-aec5-cc5e9fe16262
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxytricosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC=CCCCCCCCCC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC=CCCCCCCCCC)O)O)O
InChI InChI=1S/C47H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,38-45,47,49-55H,3-25,27,29-37H2,1-2H3,(H,48,56)
InChI Key GXXYAXHZBGPQTG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H91NO10
Molecular Weight 830.20 g/mol
Exact Mass 829.66429810 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 12.70
Atomic LogP (AlogP) 8.06
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxytricosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5955 59.55%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8589 85.89%
P-glycoprotein inhibitior + 0.6658 66.58%
P-glycoprotein substrate - 0.5945 59.45%
CYP3A4 substrate + 0.6540 65.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.7519 75.19%
CYP2C9 inhibition - 0.9321 93.21%
CYP2C19 inhibition - 0.9108 91.08%
CYP2D6 inhibition - 0.8519 85.19%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition - 0.6452 64.52%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6977 69.77%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7575 75.75%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4831 48.31%
Acute Oral Toxicity (c) III 0.6652 66.52%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding - 0.5066 50.66%
Thyroid receptor binding - 0.5942 59.42%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6229 62.29%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.8778 87.78%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5826 58.26%
Fish aquatic toxicity - 0.4245 42.45%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.70% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.56% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.66% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.60% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.98% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.07% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.92% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 91.76% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.20% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.63% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.27% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 89.86% 83.82%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.85% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.04% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.48% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.34% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.56% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.95% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.85% 91.81%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.35% 98.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.21% 82.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.19% 95.58%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.59% 94.66%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.60% 85.94%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.08% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 81.89% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.75% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.57% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.19% 92.32%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Capsicum annuum

Cross-Links

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PubChem 72764918
LOTUS LTS0032759
wikiData Q105023460