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

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 4259deba-d4ed-4eb3-8d77-5bc0944defe3
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-6-en-2-yl]-2-hydroxydocosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CC=CCCCCCCCCCCC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CC=CCCCCCCCCCCC)O)O)O
InChI InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h29,31,37-44,46,48-54H,3-28,30,32-36H2,1-2H3,(H,47,55)
InChI Key VXGLFKRRMWCDPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H89NO10
Molecular Weight 816.20 g/mol
Exact Mass 815.64864804 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 12.60
Atomic LogP (AlogP) 7.67
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 39

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-6-en-2-yl]-2-hydroxydocosanamide

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 - 0.8683 86.83%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8375 83.75%
P-glycoprotein inhibitior + 0.6652 66.52%
P-glycoprotein substrate - 0.6045 60.45%
CYP3A4 substrate + 0.6607 66.07%
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 - 0.6212 62.12%
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 - 0.9132 91.32%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7314 73.14%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7575 75.75%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5983 59.83%
Acute Oral Toxicity (c) III 0.6652 66.52%
Estrogen receptor binding + 0.7696 76.96%
Androgen receptor binding + 0.5197 51.97%
Thyroid receptor binding - 0.6213 62.13%
Glucocorticoid receptor binding - 0.5142 51.42%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.6269 62.69%
Honey bee toxicity - 0.8750 87.50%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5726 57.26%
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 98.87% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.98% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 96.82% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.79% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.02% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.91% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 91.76% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.61% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.30% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.75% 91.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.49% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.41% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.05% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.90% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.68% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.36% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.15% 82.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.14% 91.81%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.83% 95.58%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.48% 97.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.88% 98.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.46% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 81.99% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.48% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.38% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.03% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.97% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.82% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.58% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.02% 97.21%

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 72730486
LOTUS LTS0076849
wikiData Q105298484