Pipercitine

Details

Top
Internal ID 4cc25b13-bb73-4611-b0c0-870cae32aa6b
Taxonomy Organoheterocyclic compounds > Piperidines > N-acylpiperidines
IUPAC Name (E)-1-piperidin-1-yloctadec-2-en-1-one
SMILES (Canonical) CCCCCCCCCCCCCCCC=CC(=O)N1CCCCC1
SMILES (Isomeric) CCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1
InChI InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+
InChI Key PPSREOHNKFETQU-LVZFUZTISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C23H43NO
Molecular Weight 349.60 g/mol
Exact Mass 349.334464995 g/mol
Topological Polar Surface Area (TPSA) 20.30 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

Top
N-(2-Octadecenoyl)piperidine
CHEMBL4216659
PPSREOHNKFETQU-LVZFUZTISA-N
1-(1-Oxo-2-octadecenyl)piperidine, 9CI
(E)-1-(Piperidin-1-yl)octadec-2-en-1-one
(2E)-1-(piperidin-1-yl)octadec-2-en-1-one
Piperidine, 1-[(2E)-1-oxo-2-octadecenyl]-
Piperidine, 1-(1-oxo-2-octadecenyl)-, (E)-
2-Octadecen-1-one, 1-(1-piperidinyl)-, (2E)-

2D Structure

Top
2D Structure of Pipercitine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 + 0.5743 57.43%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.5341 53.41%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.5677 56.77%
P-glycoprotein inhibitior - 0.7031 70.31%
P-glycoprotein substrate - 0.8406 84.06%
CYP3A4 substrate - 0.5748 57.48%
CYP2C9 substrate + 0.5844 58.44%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.9826 98.26%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.5270 52.70%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.5259 52.59%
CYP2C8 inhibition - 0.9272 92.72%
CYP inhibitory promiscuity - 0.8560 85.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.8390 83.90%
Eye irritation + 0.7523 75.23%
Skin irritation + 0.6115 61.15%
Skin corrosion - 0.5115 51.15%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3997 39.97%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5710 57.10%
skin sensitisation - 0.8514 85.14%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7554 75.54%
Acute Oral Toxicity (c) III 0.7267 72.67%
Estrogen receptor binding + 0.5902 59.02%
Androgen receptor binding - 0.5485 54.85%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding - 0.7055 70.55%
Aromatase binding - 0.7599 75.99%
PPAR gamma + 0.6374 63.74%
Honey bee toxicity - 0.9928 99.28%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity + 0.8124 81.24%
Fish aquatic toxicity - 0.4121 41.21%

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
CHEMBL230 P35354 Cyclooxygenase-2 97.59% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.65% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.24% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.43% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.09% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.42% 92.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.99% 95.50%
CHEMBL1781 P11387 DNA topoisomerase I 84.15% 97.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.07% 94.33%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 83.09% 93.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.47% 90.24%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.13% 96.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.74% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.39% 97.50%

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.
Achillea lycaonica
Piper nigrum

Cross-Links

Top
PubChem 12575258
LOTUS LTS0120739
wikiData Q76422854