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[2-Tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 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 581222fd-e569-49ce-8436-e7a835c23f0a
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [2-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
SMILES (Canonical) CCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC
InChI InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-42,45-47H,3-10,12,14-15,18-33H2,1-2H3
InChI Key MPCHZOWHCQRJSL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H74O10
Molecular Weight 727.00 g/mol
Exact Mass 726.52819855 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 10.80
Atomic LogP (AlogP) 7.77
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 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 - 0.6567 65.67%
Caco-2 - 0.8398 83.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8740 87.40%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.6842 68.42%
OATP1B3 inhibitior + 0.9102 91.02%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.6926 69.26%
P-glycoprotein substrate - 0.7664 76.64%
CYP3A4 substrate + 0.6164 61.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.6198 61.98%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.7268 72.68%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.8597 85.97%
CYP2C8 inhibition - 0.5876 58.76%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7649 76.49%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6520 65.20%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7824 78.24%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7042 70.42%
Acute Oral Toxicity (c) III 0.6059 60.59%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding - 0.6594 65.94%
Thyroid receptor binding - 0.6139 61.39%
Glucocorticoid receptor binding - 0.5992 59.92%
Aromatase binding - 0.4842 48.42%
PPAR gamma + 0.5665 56.65%
Honey bee toxicity - 0.8752 87.52%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7258 72.58%
Fish aquatic toxicity + 0.9385 93.85%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.07% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.93% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 95.42% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.12% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.79% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.48% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.64% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 88.29% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.76% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.81% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.20% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.33% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.01% 92.32%
CHEMBL299 P17252 Protein kinase C alpha 81.96% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.66% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.23% 86.33%

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 74052694
LOTUS LTS0146426
wikiData Q105169340