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(Z,2R)-2-hydroxy-N-[(Z,2S,3S,4R,5R)-3,4,5-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-6-en-2-yl]octacos-21-enamide

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 6f79ffc2-7b5b-45cc-b337-363b68930828
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name (Z,2R)-2-hydroxy-N-[(Z,2S,3S,4R,5R)-3,4,5-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-6-en-2-yl]octacos-21-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H99NO11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-44(56)51(62)53-42(41-63-52-50(61)49(60)48(59)45(40-54)64-52)46(57)47(58)43(55)38-36-34-32-30-28-14-12-10-8-6-4-2/h13,15,36,38,42-50,52,54-61H,3-12,14,16-35,37,39-41H2,1-2H3,(H,53,62)/b15-13-,38-36-/t42-,43+,44+,45+,46-,47+,48+,49-,50+,52+/m0/s1
InChI Key PFGBDILFOCIIDY-WWNNYBHGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H99NO11
Molecular Weight 914.30 g/mol
Exact Mass 913.72181297 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 13.80
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 44

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z,2R)-2-hydroxy-N-[(Z,2S,3S,4R,5R)-3,4,5-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-6-en-2-yl]octacos-21-enamide

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 - 0.8634 86.34%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8954 89.54%
P-glycoprotein inhibitior + 0.6937 69.37%
P-glycoprotein substrate - 0.6103 61.03%
CYP3A4 substrate + 0.6604 66.04%
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 - 0.5973 59.73%
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 - 0.9093 90.93%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7516 75.16%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7825 78.25%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5340 53.40%
Acute Oral Toxicity (c) III 0.6652 66.52%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding - 0.5343 53.43%
Thyroid receptor binding - 0.6007 60.07%
Glucocorticoid receptor binding + 0.5393 53.93%
Aromatase binding + 0.6233 62.33%
PPAR gamma + 0.6550 65.50%
Honey bee toxicity - 0.8456 84.56%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5471 54.71%
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 98.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.21% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.13% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.74% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.21% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.38% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.96% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 91.91% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 91.34% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.94% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 90.74% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.01% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.37% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.16% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.04% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.55% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 87.33% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.12% 85.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.16% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.86% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.47% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.43% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 81.70% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.69% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.60% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.93% 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.
Euphorbia characias subsp. wulfenii

Cross-Links

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PubChem 163020636
LOTUS LTS0108254
wikiData Q105207722