N-(2-Phenylethyl)(2E,6Z,8E)-decatrienamide

Details

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Internal ID d7b12e61-2f5e-445a-b4e8-86f7908458c6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (2E,6Z,8E)-N-(2-phenylethyl)deca-2,6,8-trienamide
SMILES (Canonical) CC=CC=CCCC=CC(=O)NCCC1=CC=CC=C1
SMILES (Isomeric) C/C=C/C=C\CC/C=C/C(=O)NCCC1=CC=CC=C1
InChI InChI=1S/C18H23NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h2-5,8-14H,6-7,15-16H2,1H3,(H,19,20)/b3-2+,5-4-,14-11+
InChI Key ZVLFTTDBSQNTOB-RSQSAPEFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H23NO
Molecular Weight 269.40 g/mol
Exact Mass 269.177964357 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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ZVLFTTDBSQNTOB-RSQSAPEFSA-N
(2E,6Z,8E)-N-(2-Phenylethyl)-2,6,8-decatrienamide
(2E,6Z,8E)-N-(2-Phenylethyl)-2,6,8-decatrienamide #

2D Structure

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2D Structure of N-(2-Phenylethyl)(2E,6Z,8E)-decatrienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.7414 74.14%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4351 43.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9539 95.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7168 71.68%
P-glycoprotein inhibitior - 0.7752 77.52%
P-glycoprotein substrate + 0.5105 51.05%
CYP3A4 substrate - 0.5299 52.99%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.8563 85.63%
CYP2C9 inhibition - 0.7038 70.38%
CYP2C19 inhibition + 0.6744 67.44%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition + 0.7028 70.28%
CYP2C8 inhibition + 0.4738 47.38%
CYP inhibitory promiscuity - 0.5853 58.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.7086 70.86%
Eye corrosion - 0.8106 81.06%
Eye irritation - 0.8830 88.30%
Skin irritation - 0.6810 68.10%
Skin corrosion - 0.9037 90.37%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8048 80.48%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7649 76.49%
Acute Oral Toxicity (c) III 0.7512 75.12%
Estrogen receptor binding + 0.6215 62.15%
Androgen receptor binding + 0.5461 54.61%
Thyroid receptor binding - 0.6598 65.98%
Glucocorticoid receptor binding - 0.6948 69.48%
Aromatase binding + 0.6679 66.79%
PPAR gamma - 0.7322 73.22%
Honey bee toxicity - 0.9548 95.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.7551 75.51%

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 97.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.27% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.50% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.16% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.47% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.43% 91.11%
CHEMBL5028 O14672 ADAM10 84.64% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.40% 95.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.61% 96.67%

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 5353000
LOTUS LTS0065046
wikiData Q105384389