9,11,13-Octadecatrienoic acid, methyl ester

Details

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Internal ID a37d03c9-2859-4df7-998e-69cda359805d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name methyl octadeca-9,11,13-trienoate
SMILES (Canonical) CCCCC=CC=CC=CCCCCCCCC(=O)OC
SMILES (Isomeric) CCCCC=CC=CC=CCCCCCCCC(=O)OC
InChI InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3
InChI Key KOJYENXGDXRGDK-UHFFFAOYSA-N
Popularity 66 references in papers

Physical and Chemical Properties

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Molecular Formula C19H32O2
Molecular Weight 292.50 g/mol
Exact Mass 292.240230259 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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21850-57-7
DTXSID001259983
PD049206

2D Structure

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2D Structure of 9,11,13-Octadecatrienoic acid, methyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.8537 85.37%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Plasma membrane 0.6788 67.88%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.8599 85.99%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6562 65.62%
P-glycoprotein inhibitior - 0.6071 60.71%
P-glycoprotein substrate - 0.8945 89.45%
CYP3A4 substrate - 0.5792 57.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.9705 97.05%
CYP2C9 inhibition - 0.9433 94.33%
CYP2C19 inhibition - 0.9415 94.15%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition + 0.5466 54.66%
CYP2C8 inhibition - 0.8515 85.15%
CYP inhibitory promiscuity - 0.8518 85.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.7273 72.73%
Eye corrosion + 0.9418 94.18%
Eye irritation + 0.6589 65.89%
Skin irritation + 0.6313 63.13%
Skin corrosion - 0.9914 99.14%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7464 74.64%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5065 50.65%
skin sensitisation + 0.8587 85.87%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5987 59.87%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding - 0.6515 65.15%
Androgen receptor binding - 0.6300 63.00%
Thyroid receptor binding - 0.5706 57.06%
Glucocorticoid receptor binding - 0.5350 53.50%
Aromatase binding - 0.7030 70.30%
PPAR gamma + 0.5730 57.30%
Honey bee toxicity - 0.9740 97.40%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity + 0.8500 85.00%
Fish aquatic toxicity + 0.9613 96.13%

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 97.89% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.29% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.97% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.22% 96.95%
CHEMBL299 P17252 Protein kinase C alpha 88.69% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.97% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.17% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.85% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.42% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 83.38% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.15% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.82% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 81.61% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 81.60% 83.82%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.36% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.32% 94.45%

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.
Chrysobalanus icaco

Cross-Links

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PubChem 27746
LOTUS LTS0104111
wikiData Q105143853