(2E,4E,8Z,10E,12E)-N-[(2S)-butan-2-yl]tetradeca-2,4,8,10,12-pentaenamide

Details

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Internal ID 1e6881ce-30b7-43ef-92d4-1f5aa3aa5bf0
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids
IUPAC Name (2E,4E,8Z,10E,12E)-N-[(2S)-butan-2-yl]tetradeca-2,4,8,10,12-pentaenamide
SMILES (Canonical) CCC(C)NC(=O)C=CC=CCCC=CC=CC=CC
SMILES (Isomeric) CC[C@H](C)NC(=O)/C=C/C=C/CC/C=C\C=C\C=C\C
InChI InChI=1S/C18H27NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(20)19-17(3)5-2/h4,6-10,13-17H,5,11-12H2,1-3H3,(H,19,20)/b6-4+,8-7+,10-9-,14-13+,16-15+/t17-/m0/s1
InChI Key JUGNCEQNFAJJKT-HDDVUYFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H27NO
Molecular Weight 273.40 g/mol
Exact Mass 273.209264485 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,8Z,10E,12E)-N-[(2S)-butan-2-yl]tetradeca-2,4,8,10,12-pentaenamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 + 0.7720 77.20%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.3289 32.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8151 81.51%
P-glycoprotein inhibitior - 0.8131 81.31%
P-glycoprotein substrate - 0.8533 85.33%
CYP3A4 substrate - 0.5885 58.85%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8851 88.51%
CYP3A4 inhibition - 0.9520 95.20%
CYP2C9 inhibition - 0.7443 74.43%
CYP2C19 inhibition - 0.8393 83.93%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.5712 57.12%
CYP2C8 inhibition - 0.9522 95.22%
CYP inhibitory promiscuity - 0.7268 72.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5003 50.03%
Eye corrosion + 0.5937 59.37%
Eye irritation - 0.9694 96.94%
Skin irritation - 0.6116 61.16%
Skin corrosion - 0.8481 84.81%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8149 81.49%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.5777 57.77%
Acute Oral Toxicity (c) III 0.6917 69.17%
Estrogen receptor binding + 0.5784 57.84%
Androgen receptor binding - 0.7420 74.20%
Thyroid receptor binding + 0.5756 57.56%
Glucocorticoid receptor binding - 0.7315 73.15%
Aromatase binding + 0.5493 54.93%
PPAR gamma + 0.5616 56.16%
Honey bee toxicity - 0.9394 93.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7471 74.71%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.13% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 94.99% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.09% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.76% 98.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.02% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.50% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.35% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.14% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.37% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.71% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.97% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.53% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.96% 97.47%
CHEMBL3401 O75469 Pregnane X receptor 80.73% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.55% 93.56%

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.
Zanthoxylum integrifoliolum

Cross-Links

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PubChem 163067932
LOTUS LTS0259696
wikiData Q105135221