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[4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]oxan-2-yl]methyl 13-methyltetradecanoate

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 c457e882-1bf7-4862-9503-f31bf62b9f8c
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols
IUPAC Name [4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]oxan-2-yl]methyl 13-methyltetradecanoate
SMILES (Canonical) CC(C)CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)CCCCCCCCCCCC(C)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)CCCCCCCCCCCC(C)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O)O
InChI InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3
InChI Key SRWSCZKHAKHLLC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H86O16
Molecular Weight 907.20 g/mol
Exact Mass 906.59158665 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]oxan-2-yl]methyl 13-methyltetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7433 74.33%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8836 88.36%
OATP2B1 inhibitior - 0.5798 57.98%
OATP1B1 inhibitior + 0.9024 90.24%
OATP1B3 inhibitior + 0.8546 85.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.7100 71.00%
P-glycoprotein substrate - 0.6141 61.41%
CYP3A4 substrate + 0.6428 64.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8947 89.47%
CYP3A4 inhibition - 0.7754 77.54%
CYP2C9 inhibition - 0.8854 88.54%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.9241 92.41%
CYP2C8 inhibition - 0.7583 75.83%
CYP inhibitory promiscuity - 0.9880 98.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7214 72.14%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.8116 81.16%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6669 66.69%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6718 67.18%
skin sensitisation - 0.9281 92.81%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8003 80.03%
Acute Oral Toxicity (c) III 0.6330 63.30%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding - 0.6035 60.35%
Thyroid receptor binding - 0.5909 59.09%
Glucocorticoid receptor binding - 0.4657 46.57%
Aromatase binding + 0.5630 56.30%
PPAR gamma + 0.6426 64.26%
Honey bee toxicity - 0.7926 79.26%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9150 91.50%

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 98.39% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.47% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.04% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.33% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.13% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.55% 85.31%
CHEMBL5255 O00206 Toll-like receptor 4 91.51% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 89.01% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.67% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.35% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.24% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.19% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.62% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.57% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.95% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.20% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.06% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.66% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.92% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.31% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 80.98% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.89% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.63% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.29% 94.00%

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 139585493
LOTUS LTS0263863
wikiData Q77423845