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2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dien-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 5723167e-ea99-478c-bafd-8aa5acde1943
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]oxynonadeca-5,9-dien-2-yl]hexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CC=CCCC=CCCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CC=CCCC=CCCCCCCCCC)O)O
InChI InChI=1S/C41H77NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(44)33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)42-40(49)35(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,25,27,33-39,41,43-48H,3-17,19,21-24,26,28-32H2,1-2H3,(H,42,49)
InChI Key XXMBGIMQDWOUJW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H77NO9
Molecular Weight 728.10 g/mol
Exact Mass 727.55983303 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 6.52
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]oxynonadeca-5,9-dien-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 - 0.8688 86.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7599 75.99%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7720 77.20%
P-glycoprotein inhibitior + 0.6532 65.32%
P-glycoprotein substrate - 0.6155 61.55%
CYP3A4 substrate + 0.6557 65.57%
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 - 0.6395 63.95%
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 - 0.9143 91.43%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7700 77.00%
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 - 0.6396 63.96%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5939 59.39%
Glucocorticoid receptor binding - 0.5302 53.02%
Aromatase binding + 0.5832 58.32%
PPAR gamma + 0.6160 61.60%
Honey bee toxicity - 0.8705 87.05%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5926 59.26%
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 98.90% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.06% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.75% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.83% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 94.79% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.63% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 91.76% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.72% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.30% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 89.89% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.51% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.27% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.78% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 87.53% 89.63%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.05% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.13% 96.95%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.05% 97.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.23% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.91% 95.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.12% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 84.04% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.91% 91.81%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.58% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.30% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.25% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 82.07% 100.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.50% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.97% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.79% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.78% 82.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.65% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.58% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 163065319
LOTUS LTS0064038
wikiData Q104201428