N-(2-Methylpropyl)dec-2-enamide

Details

Top
Internal ID 62448aa9-031d-4188-b911-8f9c30315aca
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N-(2-methylpropyl)dec-2-enamide
SMILES (Canonical) CCCCCCCC=CC(=O)NCC(C)C
SMILES (Isomeric) CCCCCCCC=CC(=O)NCC(C)C
InChI InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16)
InChI Key BBZPUGFXXAPEJY-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H27NO
Molecular Weight 225.37 g/mol
Exact Mass 225.209264485 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
73785-32-7
DTXSID10825009

2D Structure

Top
2D Structure of N-(2-Methylpropyl)dec-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.7876 78.76%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3972 39.72%
OATP2B1 inhibitior - 0.8498 84.98%
OATP1B1 inhibitior + 0.8794 87.94%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7209 72.09%
P-glycoprotein inhibitior - 0.9178 91.78%
P-glycoprotein substrate - 0.7863 78.63%
CYP3A4 substrate - 0.5913 59.13%
CYP2C9 substrate - 0.6146 61.46%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.7566 75.66%
CYP2C19 inhibition - 0.8393 83.93%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.5626 56.26%
CYP2C8 inhibition - 0.9296 92.96%
CYP inhibitory promiscuity - 0.6501 65.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5908 59.08%
Eye corrosion - 0.5622 56.22%
Eye irritation - 0.8093 80.93%
Skin irritation - 0.6644 66.44%
Skin corrosion - 0.8604 86.04%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4602 46.02%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5915 59.15%
skin sensitisation - 0.7631 76.31%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7054 70.54%
Acute Oral Toxicity (c) III 0.7273 72.73%
Estrogen receptor binding - 0.8553 85.53%
Androgen receptor binding - 0.6307 63.07%
Thyroid receptor binding + 0.6288 62.88%
Glucocorticoid receptor binding - 0.6367 63.67%
Aromatase binding - 0.7165 71.65%
PPAR gamma + 0.5835 58.35%
Honey bee toxicity - 0.9852 98.52%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.7524 75.24%
Fish aquatic toxicity + 0.9145 91.45%

Targets

Top

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 97.99% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.60% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.89% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 92.47% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.32% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.80% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 90.86% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.68% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 90.15% 87.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.98% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.77% 89.34%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.24% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 85.14% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.66% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.78% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.75% 96.95%
CHEMBL299 P17252 Protein kinase C alpha 82.29% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.25% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 81.80% 97.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.77% 96.67%

Plants that contains it

Top
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.
Cissampelos glaberrima
Heliopsis longipes

Cross-Links

Top
PubChem 71404146
LOTUS LTS0264327
wikiData Q82808642