Methyl icosa-11,14,17-trienoate

Details

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Internal ID 68a63ecf-6cba-47c1-a016-c632928318ac
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
IUPAC Name methyl (11E,14E,17E)-icosa-11,14,17-trienoate
SMILES (Canonical) CCC=CCC=CCC=CCCCCCCCCCC(=O)OC
SMILES (Isomeric) CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC
InChI InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+
InChI Key XQAVRBUXEPJVRC-JSIPCRQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H36O2
Molecular Weight 320.50 g/mol
Exact Mass 320.271530387 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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methyl icosa-11,14,17-trienoate
cis-11,14,17-Eicosatrienoic acid methyl ester
methyl (11E,14E,17E)-icosa-11,14,17-trienoate
Methyl 11,14,17-eicosatrienoate
11,14,17-EICOSATRIENOIC ACID, METHYL ESTER
Methyl (11E,14E,17E)-eicosatrienoate
Methyl eicosatrienoate, (11E,14E,17E)-
64353K1U22
11,14,17-Eicosatrienoic acid, methyl ester, (11E,14E,17E)-
207615-39-2
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl icosa-11,14,17-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 + 0.5900 59.00%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Plasma membrane 0.5877 58.77%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.7440 74.40%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7513 75.13%
P-glycoprotein inhibitior - 0.6104 61.04%
P-glycoprotein substrate - 0.9066 90.66%
CYP3A4 substrate - 0.5761 57.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9738 97.38%
CYP2C9 inhibition - 0.9432 94.32%
CYP2C19 inhibition - 0.9521 95.21%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.5574 55.74%
CYP2C8 inhibition - 0.8510 85.10%
CYP inhibitory promiscuity - 0.8346 83.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.7586 75.86%
Eye corrosion + 0.9418 94.18%
Eye irritation - 0.5000 50.00%
Skin irritation + 0.5097 50.97%
Skin corrosion - 0.9951 99.51%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8109 81.09%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7157 71.57%
skin sensitisation + 0.8003 80.03%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity - 0.7670 76.70%
Acute Oral Toxicity (c) III 0.7281 72.81%
Estrogen receptor binding + 0.5501 55.01%
Androgen receptor binding - 0.8661 86.61%
Thyroid receptor binding + 0.7014 70.14%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding - 0.5319 53.19%
PPAR gamma + 0.6744 67.44%
Honey bee toxicity - 0.9697 96.97%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.6924 69.24%
Fish aquatic toxicity + 0.9123 91.23%

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 97.71% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.41% 96.09%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 93.23% 90.75%
CHEMBL2581 P07339 Cathepsin D 90.09% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.92% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.56% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.91% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.75% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 83.03% 90.17%
CHEMBL1781 P11387 DNA topoisomerase I 80.76% 97.00%

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.
Wurfbainia neoaurantiaca

Cross-Links

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PubChem 5367326
NPASS NPC103177