Methyl 14-methylheptadecanoate

Details

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Internal ID 662ce05d-e986-4d4e-8756-af0b2078fbed
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
IUPAC Name methyl 14-methylheptadecanoate
SMILES (Canonical) CCCC(C)CCCCCCCCCCCCC(=O)OC
SMILES (Isomeric) CCCC(C)CCCCCCCCCCCCC(=O)OC
InChI InChI=1S/C19H38O2/c1-4-15-18(2)16-13-11-9-7-5-6-8-10-12-14-17-19(20)21-3/h18H,4-17H2,1-3H3
InChI Key IAHAMDDIZJPOGW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H38O2
Molecular Weight 298.50 g/mol
Exact Mass 298.287180451 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.20
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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Heptadecanoic acid, 14-methyl-, methyl ester
2490-23-5
DTXSID60274588
IAHAMDDIZJPOGW-UHFFFAOYSA-N
14-Methylheptadecanoic acid methyl ester

2D Structure

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2D Structure of Methyl 14-methylheptadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 + 0.8339 83.39%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Plasma membrane 0.4270 42.70%
OATP2B1 inhibitior - 0.8464 84.64%
OATP1B1 inhibitior + 0.9552 95.52%
OATP1B3 inhibitior + 0.9046 90.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6509 65.09%
P-glycoprotein inhibitior - 0.7782 77.82%
P-glycoprotein substrate - 0.8021 80.21%
CYP3A4 substrate - 0.5956 59.56%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9742 97.42%
CYP2C9 inhibition - 0.9103 91.03%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.6243 62.43%
CYP2C8 inhibition - 0.9751 97.51%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.7112 71.12%
Eye corrosion + 0.9618 96.18%
Eye irritation + 0.9170 91.70%
Skin irritation - 0.6098 60.98%
Skin corrosion - 0.9893 98.93%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4115 41.15%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6907 69.07%
skin sensitisation + 0.6102 61.02%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.9049 90.49%
Estrogen receptor binding - 0.9079 90.79%
Androgen receptor binding - 0.9012 90.12%
Thyroid receptor binding - 0.4920 49.20%
Glucocorticoid receptor binding - 0.7668 76.68%
Aromatase binding - 0.8273 82.73%
PPAR gamma + 0.5216 52.16%
Honey bee toxicity - 0.9683 96.83%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity + 0.6024 60.24%
Fish aquatic toxicity + 0.9019 90.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.49% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.33% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.83% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.04% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.65% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.92% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 85.37% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.04% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.96% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.79% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.80% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 82.76% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.52% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.57% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 81.52% 87.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.43% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.10% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.72% 89.34%

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.
Piper nigrum

Cross-Links

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PubChem 17219
NPASS NPC24784