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9Z,12Z-octadecadienoic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester

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 62fd6a35-2841-4f64-a8ee-cb63a34e4c77
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols
IUPAC Name [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18-,28-25-,29-26-,30-27-
InChI Key UBFOEWXGSAZLKS-FVCHKXIASA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C57H102O6
Molecular Weight 883.40 g/mol
Exact Mass 882.76764097 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 21.70
Atomic LogP (AlogP) 17.87
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 49

Synonyms

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TG(18:1(9Z)/18:2(9Z,12Z)/18:1(9Z))
2190-19-4
Triglyceride OLO,sn
1,2-Olein-3-Linolein
1,3-OLEIN-2-LINOLEIN
CHEMBL2298973
SCHEMBL16543782
CHEBI:170902
DTXSID601315684
1-Oleoyl-2-linoleoyl-3-oleoyl-glycerol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9Z,12Z-octadecadienoic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9698 96.98%
Caco-2 - 0.8153 81.53%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7145 71.45%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior - 0.3596 35.96%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8946 89.46%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate - 0.8567 85.67%
CYP3A4 substrate - 0.5118 51.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8012 80.12%
CYP2C9 inhibition - 0.8813 88.13%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.8125 81.25%
CYP2C8 inhibition - 0.7657 76.57%
CYP inhibitory promiscuity - 0.8092 80.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6523 65.23%
Carcinogenicity (trinary) Non-required 0.5477 54.77%
Eye corrosion - 0.7284 72.84%
Eye irritation - 0.8524 85.24%
Skin irritation - 0.6892 68.92%
Skin corrosion - 0.9815 98.15%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4352 43.52%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.9321 93.21%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity - 0.6377 63.77%
Acute Oral Toxicity (c) IV 0.6768 67.68%
Estrogen receptor binding + 0.8285 82.85%
Androgen receptor binding - 0.7683 76.83%
Thyroid receptor binding - 0.6177 61.77%
Glucocorticoid receptor binding - 0.5443 54.43%
Aromatase binding - 0.5584 55.84%
PPAR gamma + 0.5719 57.19%
Honey bee toxicity - 0.9609 96.09%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.8478 84.78%
Fish aquatic toxicity + 0.9716 97.16%

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 98.69% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.03% 85.94%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.91% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 92.64% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.68% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.99% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 87.17% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.60% 96.95%
CHEMBL1781 P11387 DNA topoisomerase I 84.85% 97.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.85% 95.17%
CHEMBL299 P17252 Protein kinase C alpha 84.75% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.57% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.02% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.82% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 83.65% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.91% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.71% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.65% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.41% 94.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.37% 91.81%

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.
Apium graveolens
Dirca palustris

Cross-Links

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PubChem 10854964
LOTUS LTS0045889
wikiData Q76416039