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2-hydroxy-N-[3,5,6-trihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide

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 e7d8931e-a942-4a50-9259-72588d9f08e1
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name 2-hydroxy-N-[3,5,6-trihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-39(51)42(54)35-41(53)38(37-59-48-46(57)45(56)44(55)43(36-50)60-48)49-47(58)40(52)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h27,29,38-46,48,50-57H,3-26,28,30-37H2,1-2H3,(H,49,58)
InChI Key FCAKZIOQFYLAFJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H93NO11
Molecular Weight 860.30 g/mol
Exact Mass 859.67486278 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 41

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3,5,6-trihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5446 54.46%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7599 75.99%
OATP2B1 inhibitior - 0.5671 56.71%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.6688 66.88%
P-glycoprotein substrate - 0.5516 55.16%
CYP3A4 substrate + 0.6661 66.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6831 68.31%
CYP2C9 inhibition - 0.9257 92.57%
CYP2C19 inhibition - 0.8752 87.52%
CYP2D6 inhibition - 0.8066 80.66%
CYP1A2 inhibition - 0.8743 87.43%
CYP2C8 inhibition - 0.6374 63.74%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7098 70.98%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8100 81.00%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7075 70.75%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5084 50.84%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.7828 78.28%
Androgen receptor binding + 0.5720 57.20%
Thyroid receptor binding - 0.6088 60.88%
Glucocorticoid receptor binding - 0.5119 51.19%
Aromatase binding + 0.6160 61.60%
PPAR gamma + 0.6516 65.16%
Honey bee toxicity - 0.8530 85.30%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5726 57.26%
Fish aquatic toxicity - 0.4074 40.74%

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 98.96% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.80% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.33% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.54% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.70% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.50% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 92.29% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 91.86% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.60% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.36% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 89.81% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.46% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.72% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.72% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.69% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.41% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.22% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.82% 91.81%
CHEMBL4040 P28482 MAP kinase ERK2 85.45% 83.82%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.70% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.52% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.22% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.41% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 82.39% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.33% 92.32%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 80.96% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.61% 89.34%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.58% 97.47%

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.
Lonicera japonica

Cross-Links

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PubChem 162930246
LOTUS LTS0184821
wikiData Q104993039