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N-[3,4-dihydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxyhexadecanamide

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 34628b70-0709-4cf8-8a29-d5757a340083
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name N-[3,4-dihydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxyhexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCC(C)CCC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCC(C)CCC)O)O)O
InChI InChI=1S/C42H83NO10/c1-4-6-7-8-9-10-11-12-15-19-22-25-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-24-21-18-16-13-14-17-20-23-27-32(3)26-5-2/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)
InChI Key JFDGSMHRCSKZIQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H83NO10
Molecular Weight 762.10 g/mol
Exact Mass 761.60169784 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 6.19
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3,4-dihydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxyhexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7013 70.13%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7621 76.21%
OATP2B1 inhibitior - 0.5623 56.23%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7812 78.12%
P-glycoprotein inhibitior + 0.6406 64.06%
P-glycoprotein substrate - 0.5183 51.83%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.7011 70.11%
CYP2C9 inhibition - 0.9271 92.71%
CYP2C19 inhibition - 0.9200 92.00%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.9158 91.58%
CYP2C8 inhibition - 0.7270 72.70%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6936 69.36%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7976 79.76%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3940 39.40%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7427 74.27%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5479 54.79%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.7393 73.93%
Androgen receptor binding - 0.5310 53.10%
Thyroid receptor binding - 0.5861 58.61%
Glucocorticoid receptor binding - 0.5623 56.23%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.6346 63.46%
Honey bee toxicity - 0.8874 88.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5523 55.23%
Fish aquatic toxicity - 0.6263 62.63%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.17% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.96% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.48% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.30% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.83% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 91.45% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.04% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.55% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.36% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.26% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 89.93% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.95% 82.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.53% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.24% 90.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.59% 89.34%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.77% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.38% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.32% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.24% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 83.63% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.32% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.78% 92.08%
CHEMBL2885 P07451 Carbonic anhydrase III 82.74% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.38% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.16% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.00% 94.66%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.51% 85.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.14% 92.88%
CHEMBL3776 Q14790 Caspase-8 80.87% 97.06%

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 74000155
LOTUS LTS0028037
wikiData Q105126618