(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,12-trienamide

Details

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Internal ID 7c991aec-8244-42d1-864b-309145729d3a
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,12-trienamide
SMILES (Canonical) CC(C)CNC(=O)C=CC=CCCCCCCC=CCCC1=CC2=C(C=C1)OCO2
SMILES (Isomeric) CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/CCC1=CC2=C(C=C1)OCO2
InChI InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h9-12,14,16-19,22H,3-8,13,15,20-21H2,1-2H3,(H,27,28)/b11-9+,12-10+,16-14+
InChI Key HWFAZYWAXLPNDY-YHMCBUOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H37NO3
Molecular Weight 411.60 g/mol
Exact Mass 411.27734404 g/mol
Topological Polar Surface Area (TPSA) 47.60 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,12-trienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.7088 70.88%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6891 68.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9731 97.31%
P-glycoprotein inhibitior + 0.8346 83.46%
P-glycoprotein substrate - 0.5845 58.45%
CYP3A4 substrate + 0.5573 55.73%
CYP2C9 substrate - 0.6355 63.55%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.6544 65.44%
CYP2C9 inhibition - 0.5235 52.35%
CYP2C19 inhibition + 0.6193 61.93%
CYP2D6 inhibition + 0.5117 51.17%
CYP1A2 inhibition + 0.6872 68.72%
CYP2C8 inhibition - 0.6689 66.89%
CYP inhibitory promiscuity + 0.7623 76.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9456 94.56%
Skin irritation - 0.7418 74.18%
Skin corrosion - 0.9036 90.36%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8849 88.49%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.7379 73.79%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9021 90.21%
Acute Oral Toxicity (c) III 0.6716 67.16%
Estrogen receptor binding + 0.7374 73.74%
Androgen receptor binding + 0.8262 82.62%
Thyroid receptor binding + 0.6400 64.00%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding + 0.6536 65.36%
PPAR gamma - 0.5523 55.23%
Honey bee toxicity - 0.9255 92.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5437 54.37%
Fish aquatic toxicity + 0.9430 94.30%

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 99.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.63% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.74% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.53% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.20% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 91.81% 80.96%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 90.53% 92.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.27% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.51% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.46% 96.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.94% 85.30%
CHEMBL4208 P20618 Proteasome component C5 85.67% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.10% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.68% 86.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.37% 89.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.34% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.69% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.42% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.02% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.30% 85.31%

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.
Piper ridleyi

Cross-Links

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PubChem 101682557
LOTUS LTS0197704
wikiData Q105034635