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(2R,14R)-N-[(2S,3S,16S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-16-methyloctadecan-2-yl]-2-hydroxy-14-methylhexadecanamide

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 7d8351fd-4e9e-4a87-bfc0-10883f47846f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,14R)-N-[(2S,3S,16S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-16-methyloctadecan-2-yl]-2-hydroxy-14-methylhexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H83NO9/c1-5-32(3)26-22-18-14-10-7-8-12-16-20-24-28-35(45)34(31-51-42-39(49)38(48)40(52-42)37(47)30-44)43-41(50)36(46)29-25-21-17-13-9-11-15-19-23-27-33(4)6-2/h32-40,42,44-49H,5-31H2,1-4H3,(H,43,50)/t32-,33+,34-,35-,36+,37+,38+,39+,40-,42+/m0/s1
InChI Key DKJDJXBPKKSPOX-KVAQDGRCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H83NO9
Molecular Weight 746.10 g/mol
Exact Mass 745.60678323 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 11.60
Atomic LogP (AlogP) 7.07
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,14R)-N-[(2S,3S,16S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-16-methyloctadecan-2-yl]-2-hydroxy-14-methylhexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6417 64.17%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6646 66.46%
OATP2B1 inhibitior - 0.5621 56.21%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8547 85.47%
P-glycoprotein inhibitior + 0.6561 65.61%
P-glycoprotein substrate + 0.5446 54.46%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.7226 72.26%
CYP2C9 inhibition - 0.9116 91.16%
CYP2C19 inhibition - 0.8902 89.02%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition - 0.8106 81.06%
CYP2C8 inhibition - 0.7832 78.32%
CYP inhibitory promiscuity - 0.8123 81.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6946 69.46%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6489 64.89%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6274 62.74%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5163 51.63%
Acute Oral Toxicity (c) III 0.6342 63.42%
Estrogen receptor binding + 0.7286 72.86%
Androgen receptor binding - 0.5094 50.94%
Thyroid receptor binding - 0.5562 55.62%
Glucocorticoid receptor binding - 0.5704 57.04%
Aromatase binding + 0.6564 65.64%
PPAR gamma + 0.6478 64.78%
Honey bee toxicity - 0.8963 89.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6975 69.75%
Fish aquatic toxicity - 0.5000 50.00%

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 99.02% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.31% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.76% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 94.64% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.81% 92.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.30% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.90% 97.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.42% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.43% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.90% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.58% 94.66%
CHEMBL230 P35354 Cyclooxygenase-2 88.45% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.19% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.18% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.09% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.06% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.81% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.48% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.34% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.70% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.12% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.48% 82.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.13% 92.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.90% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.31% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.95% 96.77%
CHEMBL2514 O95665 Neurotensin receptor 2 82.36% 100.00%
CHEMBL3776 Q14790 Caspase-8 82.07% 97.06%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.24% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.65% 100.00%

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 162852147
LOTUS LTS0114037
wikiData Q104983357