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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

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 f2191616-83f5-4ca0-b6e6-720e6b274297
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H84O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h32-41,43-52H,3-31H2,1-2H3/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
InChI Key MNBUNKPMKFIPAD-GKDSKYAPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H84O13
Molecular Weight 821.10 g/mol
Exact Mass 820.59119273 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 10.30
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6900 69.00%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8155 81.55%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.8785 87.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8755 87.55%
P-glycoprotein inhibitior + 0.6328 63.28%
P-glycoprotein substrate - 0.8813 88.13%
CYP3A4 substrate + 0.5970 59.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.7419 74.19%
CYP2C9 inhibition - 0.9100 91.00%
CYP2C19 inhibition - 0.8669 86.69%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition - 0.8124 81.24%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7552 75.52%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.8860 88.60%
Skin irritation - 0.7976 79.76%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6824 68.24%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6791 67.91%
skin sensitisation - 0.9331 93.31%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7113 71.13%
Acute Oral Toxicity (c) III 0.5924 59.24%
Estrogen receptor binding + 0.7021 70.21%
Androgen receptor binding + 0.5624 56.24%
Thyroid receptor binding - 0.6327 63.27%
Glucocorticoid receptor binding - 0.7050 70.50%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.5454 54.54%
Honey bee toxicity - 0.9109 91.09%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5137 51.37%
Fish aquatic toxicity + 0.8206 82.06%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.87% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.98% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.17% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.98% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 92.38% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.27% 85.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.88% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 89.34% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.15% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.67% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.50% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.36% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.00% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.80% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.09% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.05% 91.81%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.99% 80.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.80% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.72% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.66% 92.32%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.59% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 80.54% 98.03%

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 15071715
LOTUS LTS0004590
wikiData Q105168269