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2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-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 cf59b531-dd44-4f05-a62d-9e30dd970561
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]hexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCC=CCCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCC=CCCCCCCCCC)O)O
InChI InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,32-38,40,42-47H,3-18,21-31H2,1-2H3,(H,41,48)
InChI Key NJXYDZDDOCQODQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H77NO9
Molecular Weight 716.00 g/mol
Exact Mass 715.55983303 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-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 - 0.8618 86.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7599 75.99%
OATP2B1 inhibitior - 0.5649 56.49%
OATP1B1 inhibitior + 0.8226 82.26%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8778 87.78%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate - 0.6522 65.22%
CYP3A4 substrate + 0.6457 64.57%
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 - 0.7313 73.13%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7098 70.98%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6847 68.47%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7825 78.25%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6243 62.43%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.7605 76.05%
Androgen receptor binding - 0.5097 50.97%
Thyroid receptor binding - 0.5978 59.78%
Glucocorticoid receptor binding - 0.5960 59.60%
Aromatase binding + 0.5625 56.25%
PPAR gamma + 0.6195 61.95%
Honey bee toxicity - 0.8731 87.31%
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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.41% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.93% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.75% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 93.10% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.63% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.58% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.45% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 90.23% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 89.97% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.79% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.68% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.79% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.13% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.49% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.95% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.90% 96.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.16% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.63% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 83.45% 89.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.38% 94.66%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.22% 82.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.51% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 81.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.57% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.27% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.76% 96.90%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.23% 95.58%

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
Sagina japonica

Cross-Links

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PubChem 76661474
LOTUS LTS0263853
wikiData Q105180376