(2E,4E)-1-piperidin-1-yldeca-2,4-diene-1,6-dione

Details

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Internal ID 7b11c72d-5e24-40f6-891b-dbdf71a07dc0
Taxonomy Organoheterocyclic compounds > Piperidines > N-acylpiperidines
IUPAC Name (2E,4E)-1-piperidin-1-yldeca-2,4-diene-1,6-dione
SMILES (Canonical) CCCCC(=O)C=CC=CC(=O)N1CCCCC1
SMILES (Isomeric) CCCCC(=O)/C=C/C=C/C(=O)N1CCCCC1
InChI InChI=1S/C15H23NO2/c1-2-3-9-14(17)10-5-6-11-15(18)16-12-7-4-8-13-16/h5-6,10-11H,2-4,7-9,12-13H2,1H3/b10-5+,11-6+
InChI Key WSNYQSDXCCPJJP-YOYBCKCWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H23NO2
Molecular Weight 249.35 g/mol
Exact Mass 249.172878976 g/mol
Topological Polar Surface Area (TPSA) 37.40 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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SCHEMBL23728297

2D Structure

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2D Structure of (2E,4E)-1-piperidin-1-yldeca-2,4-diene-1,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.8457 84.57%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Plasma membrane 0.5289 52.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9338 93.38%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.7442 74.42%
P-glycoprotein inhibitior - 0.9658 96.58%
P-glycoprotein substrate - 0.8226 82.26%
CYP3A4 substrate - 0.5756 57.56%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.6919 69.19%
CYP2C19 inhibition + 0.5857 58.57%
CYP2D6 inhibition - 0.9672 96.72%
CYP1A2 inhibition - 0.6065 60.65%
CYP2C8 inhibition - 0.9178 91.78%
CYP inhibitory promiscuity - 0.8084 80.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9605 96.05%
Eye irritation + 0.7508 75.08%
Skin irritation - 0.5263 52.63%
Skin corrosion - 0.7101 71.01%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4738 47.38%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7012 70.12%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding - 0.6923 69.23%
Androgen receptor binding - 0.7140 71.40%
Thyroid receptor binding - 0.7354 73.54%
Glucocorticoid receptor binding - 0.7062 70.62%
Aromatase binding - 0.6373 63.73%
PPAR gamma - 0.5634 56.34%
Honey bee toxicity - 0.9892 98.92%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.7099 70.99%

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 98.49% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.32% 91.81%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.57% 83.57%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 84.97% 93.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.83% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.83% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.73% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.20% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.19% 96.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.88% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.12% 92.94%

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 nigrum

Cross-Links

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PubChem 11299669
LOTUS LTS0239766
wikiData Q105311986