N-(2-Phenylethyl)undeca-(2Z,4E)-diene-8,10-diynamide

Details

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Internal ID 35439666-b1c2-43f5-b665-1d22eed5cb4d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (2Z,4E)-N-(2-phenylethyl)undeca-2,4-dien-8,10-diynamide
SMILES (Canonical) C#CC#CCCC=CC=CC(=O)NCCC1=CC=CC=C1
SMILES (Isomeric) C#CC#CCC/C=C/C=C\C(=O)NCCC1=CC=CC=C1
InChI InChI=1S/C19H19NO/c1-2-3-4-5-6-7-8-12-15-19(21)20-17-16-18-13-10-9-11-14-18/h1,7-15H,5-6,16-17H2,(H,20,21)/b8-7+,15-12-
InChI Key NYVJFZJCDZTINK-HFYIQGSQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H19NO
Molecular Weight 277.40 g/mol
Exact Mass 277.146664230 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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NYVJFZJCDZTINK-HFYIQGSQSA-N
(2Z,4E)-N-(2-Phenylethyl)-2,4-undecadiene-8,10-diynamide #

2D Structure

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2D Structure of N-(2-Phenylethyl)undeca-(2Z,4E)-diene-8,10-diynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.7713 77.13%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4076 40.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8857 88.57%
OATP1B3 inhibitior + 0.9513 95.13%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5597 55.97%
P-glycoprotein inhibitior - 0.8379 83.79%
P-glycoprotein substrate - 0.6067 60.67%
CYP3A4 substrate + 0.5303 53.03%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.9151 91.51%
CYP2C9 inhibition - 0.6005 60.05%
CYP2C19 inhibition + 0.5933 59.33%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition + 0.7887 78.87%
CYP2C8 inhibition + 0.7406 74.06%
CYP inhibitory promiscuity - 0.5482 54.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.6579 65.79%
Eye corrosion - 0.7228 72.28%
Eye irritation - 0.8596 85.96%
Skin irritation - 0.6638 66.38%
Skin corrosion - 0.8730 87.30%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4758 47.58%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5304 53.04%
skin sensitisation - 0.8011 80.11%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7342 73.42%
Acute Oral Toxicity (c) III 0.6679 66.79%
Estrogen receptor binding + 0.7041 70.41%
Androgen receptor binding + 0.6195 61.95%
Thyroid receptor binding + 0.5242 52.42%
Glucocorticoid receptor binding + 0.5386 53.86%
Aromatase binding + 0.7644 76.44%
PPAR gamma + 0.6648 66.48%
Honey bee toxicity - 0.8984 89.84%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity - 0.7493 74.93%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.24% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL2039 P27338 Monoamine oxidase B 92.33% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.77% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.10% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.81% 86.33%
CHEMBL5028 O14672 ADAM10 85.63% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.85% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.59% 94.73%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.10% 96.67%
CHEMBL1255126 O15151 Protein Mdm4 81.12% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.12% 95.56%

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.
Acmella ciliata

Cross-Links

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PubChem 5371654
LOTUS LTS0155960
wikiData Q105187718