e,e-2,4-Octadienamide

Details

Top
Internal ID 19b52778-58c2-416a-8a16-91a802cf2792
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides
IUPAC Name (2E,4E)-octa-2,4-dienamide
SMILES (Canonical) CCCC=CC=CC(=O)N
SMILES (Isomeric) CCC/C=C/C=C/C(=O)N
InChI InChI=1S/C8H13NO/c1-2-3-4-5-6-7-8(9)10/h4-7H,2-3H2,1H3,(H2,9,10)/b5-4+,7-6+
InChI Key GSHDXSRSGKTAJL-YTXTXJHMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C8H13NO
Molecular Weight 139.19 g/mol
Exact Mass 139.099714038 g/mol
Topological Polar Surface Area (TPSA) 43.10 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
SCHEMBL5973602
AKOS006349012

2D Structure

Top
2D Structure of e,e-2,4-Octadienamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 + 0.9470 94.70%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Plasma membrane 0.3774 37.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9306 93.06%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9401 94.01%
P-glycoprotein inhibitior - 0.9936 99.36%
P-glycoprotein substrate - 0.9397 93.97%
CYP3A4 substrate - 0.6824 68.24%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.9395 93.95%
CYP2C9 inhibition - 0.7494 74.94%
CYP2C19 inhibition - 0.8908 89.08%
CYP2D6 inhibition - 0.9731 97.31%
CYP1A2 inhibition - 0.5091 50.91%
CYP2C8 inhibition - 0.9592 95.92%
CYP inhibitory promiscuity - 0.8734 87.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.3639 36.39%
Eye corrosion + 0.7744 77.44%
Eye irritation + 0.9339 93.39%
Skin irritation - 0.5805 58.05%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7212 72.12%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.4864 48.64%
Acute Oral Toxicity (c) III 0.6894 68.94%
Estrogen receptor binding - 0.8889 88.89%
Androgen receptor binding - 0.7952 79.52%
Thyroid receptor binding - 0.7705 77.05%
Glucocorticoid receptor binding - 0.7123 71.23%
Aromatase binding - 0.7359 73.59%
PPAR gamma - 0.8405 84.05%
Honey bee toxicity - 0.9818 98.18%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.7622 76.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.06% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.50% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.49% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%

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.
Phyllanthus fraternus

Cross-Links

Top
PubChem 20157327
LOTUS LTS0180239
wikiData Q105017149