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(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 fd49c18e-5dcb-4578-9e43-1f3e5aace4a3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Alkyl glycosides > Simplexides
IUPAC Name (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H92O11/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-37(33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(2)3)55-46-44(54)42(52)45(39(35-49)57-46)58-47-43(53)41(51)40(50)38(34-48)56-47/h36-54H,4-35H2,1-3H3/t37?,38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1
InChI Key SLZDERWSMNKBSS-GFWAXLSQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H92O11
Molecular Weight 833.20 g/mol
Exact Mass 832.66396375 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 13.20
Atomic LogP (AlogP) 8.37
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7313 73.13%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7979 79.79%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.9085 90.85%
OATP1B3 inhibitior + 0.8694 86.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6153 61.53%
P-glycoprotein inhibitior + 0.6244 62.44%
P-glycoprotein substrate - 0.7639 76.39%
CYP3A4 substrate + 0.5863 58.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.8027 80.27%
CYP2C9 inhibition - 0.8477 84.77%
CYP2C19 inhibition - 0.8233 82.33%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition - 0.8279 82.79%
CYP inhibitory promiscuity - 0.9301 93.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7062 70.62%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8876 88.76%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9674 96.74%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3914 39.14%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8291 82.91%
skin sensitisation - 0.9125 91.25%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7455 74.55%
Acute Oral Toxicity (c) III 0.6332 63.32%
Estrogen receptor binding + 0.6853 68.53%
Androgen receptor binding + 0.6046 60.46%
Thyroid receptor binding - 0.5567 55.67%
Glucocorticoid receptor binding - 0.6583 65.83%
Aromatase binding + 0.6299 62.99%
PPAR gamma + 0.6187 61.87%
Honey bee toxicity - 0.8275 82.75%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5416 54.16%
Fish aquatic toxicity + 0.8618 86.18%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.23% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.58% 92.86%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.23% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.21% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.75% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.85% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.87% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.19% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.98% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 87.57% 93.31%
CHEMBL5255 O00206 Toll-like receptor 4 86.75% 92.50%
CHEMBL2885 P07451 Carbonic anhydrase III 86.17% 87.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.48% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.05% 96.61%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.76% 90.24%
CHEMBL299 P17252 Protein kinase C alpha 83.57% 98.03%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.56% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.97% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.93% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71716602
LOTUS LTS0105204
wikiData Q105255762