N-(2-methylpropyl)icosa-2,4,14-trienamide

Details

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Internal ID 4f189ffd-ab9d-4b38-94d8-8409f48c00aa
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids
IUPAC Name N-(2-methylpropyl)icosa-2,4,14-trienamide
SMILES (Canonical) CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C
SMILES (Isomeric) CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C
InChI InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)
InChI Key GQCWFFNZERNJJC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H43NO
Molecular Weight 361.60 g/mol
Exact Mass 361.334464995 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.13
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2-methylpropyl)icosa-2,4,14-trienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.5440 54.40%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3861 38.61%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7773 77.73%
P-glycoprotein inhibitior - 0.5460 54.60%
P-glycoprotein substrate - 0.7400 74.00%
CYP3A4 substrate - 0.5437 54.37%
CYP2C9 substrate - 0.6146 61.46%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.9612 96.12%
CYP2C9 inhibition - 0.7591 75.91%
CYP2C19 inhibition - 0.8509 85.09%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.6168 61.68%
CYP2C8 inhibition - 0.8754 87.54%
CYP inhibitory promiscuity - 0.7787 77.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5753 57.53%
Eye corrosion + 0.5351 53.51%
Eye irritation - 0.7810 78.10%
Skin irritation - 0.6336 63.36%
Skin corrosion - 0.8188 81.88%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7068 70.68%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6165 61.65%
skin sensitisation - 0.7621 76.21%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7358 73.58%
Acute Oral Toxicity (c) III 0.6866 68.66%
Estrogen receptor binding - 0.6047 60.47%
Androgen receptor binding - 0.4938 49.38%
Thyroid receptor binding + 0.6875 68.75%
Glucocorticoid receptor binding - 0.4714 47.14%
Aromatase binding - 0.6423 64.23%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.9797 97.97%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.7840 78.40%
Fish aquatic toxicity + 0.8859 88.59%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.88% 97.29%
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.76% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 94.55% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.31% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.75% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.58% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 89.17% 87.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.75% 95.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.58% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 88.52% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.63% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.31% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.88% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.70% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 85.02% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.58% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.92% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.89% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.17% 92.08%
CHEMBL1781 P11387 DNA topoisomerase I 82.70% 97.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.35% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.70% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.27% 97.21%

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 retrofractum

Cross-Links

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PubChem 85114799
LOTUS LTS0003147
wikiData Q105015307