Amidenin

Details

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Internal ID 21d4a44e-9815-4896-9ca2-a7ea8af5c809
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides
IUPAC Name (2E,4Z)-deca-2,4-dienamide
SMILES (Canonical) CCCCCC=CC=CC(=O)N
SMILES (Isomeric) CCCCC/C=C\C=C\C(=O)N
InChI InChI=1S/C10H17NO/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H2,11,12)/b7-6-,9-8+
InChI Key DYUCHOKALYJDDA-NMMTYZSQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H17NO
Molecular Weight 167.25 g/mol
Exact Mass 167.131014166 g/mol
Topological Polar Surface Area (TPSA) 43.10 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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e,z-2,4-decadienamide
SCHEMBL989749

2D Structure

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2D Structure of Amidenin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.9575 95.75%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Plasma membrane 0.3541 35.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8740 87.40%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9387 93.87%
P-glycoprotein inhibitior - 0.9917 99.17%
P-glycoprotein substrate - 0.9017 90.17%
CYP3A4 substrate - 0.6341 63.41%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.9654 96.54%
CYP2C9 inhibition - 0.6914 69.14%
CYP2C19 inhibition - 0.8724 87.24%
CYP2D6 inhibition - 0.9709 97.09%
CYP1A2 inhibition + 0.6939 69.39%
CYP2C8 inhibition - 0.8998 89.98%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.3880 38.80%
Eye corrosion + 0.5739 57.39%
Eye irritation + 0.9422 94.22%
Skin irritation + 0.5829 58.29%
Skin corrosion - 0.8480 84.80%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5249 52.49%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8280 82.80%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.5820 58.20%
Acute Oral Toxicity (c) III 0.7128 71.28%
Estrogen receptor binding - 0.6947 69.47%
Androgen receptor binding - 0.6266 62.66%
Thyroid receptor binding - 0.6878 68.78%
Glucocorticoid receptor binding - 0.5705 57.05%
Aromatase binding - 0.7422 74.22%
PPAR gamma + 0.5212 52.12%
Honey bee toxicity - 0.9923 99.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6953 69.53%
Fish aquatic toxicity + 0.7385 73.85%

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
CHEMBL230 P35354 Cyclooxygenase-2 94.82% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.44% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.59% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.84% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.52% 89.34%
CHEMBL2581 P07339 Cathepsin D 89.39% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.25% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 87.88% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.88% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.23% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.08% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.14% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.74% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.18% 91.11%

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.
Phyllanthus fraternus

Cross-Links

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PubChem 87184515
LOTUS LTS0230787
wikiData Q77373380