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(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f0d4c267-a59a-4a05-bac5-24b570b56013
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H47N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h21H,6-20H2,1-5H3,(H,24,27)/b22-21+
InChI Key AOZXJRMZZAIGRE-QURGRASLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H47N3O
Molecular Weight 381.60 g/mol
Exact Mass 381.37191313 g/mol
Topological Polar Surface Area (TPSA) 35.60 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 3
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 (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9657 96.57%
Caco-2 - 0.5409 54.09%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.6065 60.65%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8272 82.72%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7538 75.38%
P-glycoprotein inhibitior - 0.5539 55.39%
P-glycoprotein substrate + 0.6064 60.64%
CYP3A4 substrate + 0.6006 60.06%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.7643 76.43%
CYP3A4 inhibition - 0.9721 97.21%
CYP2C9 inhibition - 0.8911 89.11%
CYP2C19 inhibition - 0.9212 92.12%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.7101 71.01%
CYP2C8 inhibition - 0.9458 94.58%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.6108 61.08%
Eye corrosion - 0.8704 87.04%
Eye irritation - 0.7378 73.78%
Skin irritation - 0.6848 68.48%
Skin corrosion + 0.8366 83.66%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation + 0.4786 47.86%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8018 80.18%
Acute Oral Toxicity (c) III 0.7272 72.72%
Estrogen receptor binding - 0.5946 59.46%
Androgen receptor binding - 0.5085 50.85%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding - 0.6381 63.81%
Aromatase binding + 0.5395 53.95%
PPAR gamma - 0.5111 51.11%
Honey bee toxicity - 0.9343 93.43%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.6697 66.97%
Fish aquatic toxicity + 0.7633 76.33%

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 98.41% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.45% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.70% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.75% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.06% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.53% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 88.13% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.64% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 86.27% 98.59%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.09% 95.64%
CHEMBL2664 P23526 Adenosylhomocysteinase 86.05% 86.67%
CHEMBL3401 O75469 Pregnane X receptor 85.97% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.93% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.13% 92.97%
CHEMBL2514 O95665 Neurotensin receptor 2 85.09% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.92% 91.19%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.53% 92.08%
CHEMBL217 P14416 Dopamine D2 receptor 83.88% 95.62%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.72% 96.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.18% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.84% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 80.73% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.38% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.29% 97.50%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.22% 95.93%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.11% 80.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.00% 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.
There are no matching plants.

Cross-Links

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PubChem 5458666
LOTUS LTS0182657
wikiData Q104916120