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[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(12R)-12-methyltetradecanoyl]oxymethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] (14S)-14-methylhexadecanoate

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 517a453f-4235-44a8-acfc-c878e3723a82
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols
IUPAC Name [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(12R)-12-methyltetradecanoyl]oxymethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] (14S)-14-methylhexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H88O15/c1-5-33(3)25-21-17-13-9-7-8-10-15-19-23-27-38(50)57-30-35(49)31-59-46-44(56)45(62-47-43(55)42(54)40(52)36(29-48)60-47)41(53)37(61-46)32-58-39(51)28-24-20-16-12-11-14-18-22-26-34(4)6-2/h33-37,40-49,52-56H,5-32H2,1-4H3/t33-,34+,35-,36+,37+,40+,41+,42-,43+,44-,45-,46-,47+/m0/s1
InChI Key PAXYGFYZRDUVNE-CDHRPGDBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H88O15
Molecular Weight 893.20 g/mol
Exact Mass 892.61232210 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(12R)-12-methyltetradecanoyl]oxymethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] (14S)-14-methylhexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7314 73.14%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8279 82.79%
OATP2B1 inhibitior - 0.5748 57.48%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.8496 84.96%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8960 89.60%
P-glycoprotein inhibitior + 0.6951 69.51%
P-glycoprotein substrate - 0.6219 62.19%
CYP3A4 substrate + 0.6400 64.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.5324 53.24%
CYP2C9 inhibition - 0.9091 90.91%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition - 0.6918 69.18%
CYP inhibitory promiscuity - 0.9809 98.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7403 74.03%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9640 96.40%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9496 94.96%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8041 80.41%
Acute Oral Toxicity (c) III 0.6074 60.74%
Estrogen receptor binding + 0.7332 73.32%
Androgen receptor binding - 0.5499 54.99%
Thyroid receptor binding - 0.6170 61.70%
Glucocorticoid receptor binding - 0.5872 58.72%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.6392 63.92%
Honey bee toxicity - 0.8136 81.36%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7469 74.69%
Fish aquatic toxicity + 0.8685 86.85%

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 98.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.22% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.22% 97.29%
CHEMBL220 P22303 Acetylcholinesterase 93.85% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.46% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.98% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.65% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.98% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.05% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.92% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.52% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.27% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 86.29% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.00% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.55% 82.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.10% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.19% 96.21%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 83.13% 95.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.42% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.12% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.16% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 80.84% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.23% 85.94%

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 162879896
LOTUS LTS0010574
wikiData Q105204940