N-(4-methylpentyl)octadeca-2,12-dienamide

Details

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Internal ID 952e6948-71f7-45e5-9bcc-8dab66aa3e77
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N-(4-methylpentyl)octadeca-2,12-dienamide
SMILES (Canonical) CCCCCC=CCCCCCCCCC=CC(=O)NCCCC(C)C
SMILES (Isomeric) CCCCCC=CCCCCCCCCC=CC(=O)NCCCC(C)C
InChI InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23(2)3/h8-9,18,21,23H,4-7,10-17,19-20,22H2,1-3H3,(H,25,26)
InChI Key VKLJBDNWQLCAND-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H45NO
Molecular Weight 363.60 g/mol
Exact Mass 363.350115059 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.35
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(4-methylpentyl)octadeca-2,12-dienamide

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 - 0.5778 57.78%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5543 55.43%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7356 73.56%
P-glycoprotein inhibitior - 0.6135 61.35%
P-glycoprotein substrate - 0.5275 52.75%
CYP3A4 substrate - 0.5317 53.17%
CYP2C9 substrate - 0.6146 61.46%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.9400 94.00%
CYP2C9 inhibition - 0.7674 76.74%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.6821 68.21%
CYP2C8 inhibition - 0.9319 93.19%
CYP inhibitory promiscuity - 0.7081 70.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6615 66.15%
Eye corrosion - 0.6515 65.15%
Eye irritation - 0.6915 69.15%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.8952 89.52%
Ames mutagenesis - 0.9037 90.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6729 67.29%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6540 65.40%
skin sensitisation - 0.8171 81.71%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.7164 71.64%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7918 79.18%
Acute Oral Toxicity (c) III 0.7397 73.97%
Estrogen receptor binding - 0.5225 52.25%
Androgen receptor binding - 0.4925 49.25%
Thyroid receptor binding + 0.6408 64.08%
Glucocorticoid receptor binding - 0.5971 59.71%
Aromatase binding - 0.6182 61.82%
PPAR gamma + 0.7193 71.93%
Honey bee toxicity - 0.9805 98.05%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.7971 79.71%
Fish aquatic toxicity + 0.8887 88.87%

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
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.76% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.76% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 95.17% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 94.32% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.18% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.61% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.54% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.43% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.57% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.46% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.69% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.39% 89.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.91% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.32% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.04% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.22% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 85.01% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.75% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.98% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 83.58% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.46% 97.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.66% 96.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.65% 86.67%
CHEMBL299 P17252 Protein kinase C alpha 81.57% 98.03%
CHEMBL2885 P07451 Carbonic anhydrase III 81.34% 87.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.27% 98.75%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.16% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.88% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.27% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.19% 96.00%

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.
Piper nigrum

Cross-Links

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PubChem 85350453
LOTUS LTS0041080
wikiData Q105287845