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[1-Hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate

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 836be9f6-7df0-40e4-9a74-c30db1ee4bf5
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [1-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H118O16/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-56(68)78-52(49-75-55(67)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,52-54,58-66,70-74H,4-15,17-18,20-24,27-51H2,1-3H3
InChI Key MQYIOKFEWCEVIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H118O16
Molecular Weight 1155.60 g/mol
Exact Mass 1154.84198767 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 17.70
Atomic LogP (AlogP) 12.41
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 53

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-Hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6990 69.90%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8521 85.21%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.7110 71.10%
OATP1B3 inhibitior + 0.8367 83.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9532 95.32%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate - 0.5762 57.62%
CYP3A4 substrate + 0.6606 66.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.5893 58.93%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.8179 81.79%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8930 89.30%
CYP2C8 inhibition + 0.5425 54.25%
CYP inhibitory promiscuity - 0.9456 94.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7292 72.92%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7623 76.23%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6946 69.46%
Acute Oral Toxicity (c) III 0.6262 62.62%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding - 0.5888 58.88%
Thyroid receptor binding - 0.5525 55.25%
Glucocorticoid receptor binding + 0.5673 56.73%
Aromatase binding + 0.5718 57.18%
PPAR gamma + 0.6713 67.13%
Honey bee toxicity - 0.8183 81.83%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6854 68.54%
Fish aquatic toxicity + 0.9577 95.77%

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 99.05% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 97.57% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.12% 85.94%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.94% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.25% 92.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.21% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 89.06% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.74% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.65% 82.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.64% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.61% 92.86%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.12% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.07% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.92% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.81% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.71% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.44% 91.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.36% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.23% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 84.02% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.76% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.20% 97.09%
CHEMBL3891 P07384 Calpain 1 80.15% 93.04%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.09% 97.47%

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.
Lycium barbarum

Cross-Links

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PubChem 162849514
LOTUS LTS0144009
wikiData Q105170341