Pelletierine
PubChem CID: 92987
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| Compound Synonyms | Pelletierine, 4396-01-4, 1-(Piperidin-2-yl)propan-2-one, Isopelletierin, dl-Pelletierine, Isopelletierine, Isopunicine, 8-Methylnorlobelone, (+/-)-Pelletierine, 1-piperidin-2-ylpropan-2-one, 1-(2-Piperidinyl)-2-propanone, (+/-)-Isopelletierine, 2-Propanone, 1-(2-piperidinyl)-, CHEBI:7952, NPL21M0A40, 2-Acetonylpiperidine, 539-00-4, 2-Propanone, 1-(2-piperidyl)-, 1-piperidin-2-ylacetone, Pelletierine, (+-)-, Pelletierin, (+-)-Pelletierine, (+-)1-(2-Piperidinyl)-2-propanone, Spectrum_001293, SpecPlus_000331, Spectrum2_000651, Spectrum3_001026, Spectrum4_001157, Spectrum5_001803, 2-Propanone, 1-(2-piperidinyl)-, (+-), ISOPELLETIERINE [MI], UNII-NPL21M0A40, BSPBio_002811, KBioGR_001733, KBioSS_001773, 1-(2-Piperidinyl)acetone #, DivK1c_006427, Pelletierine (Isopelletierine), SCHEMBL156790, SPBio_000681, CHEMBL2448876, KBio1_001371, KBio2_001773, KBio2_004341, KBio2_006909, KBio3_002031, DTXSID00863036, PELLETIERINE, (+/-)-, EINECS 224-523-0, AKOS006281199, SB42828, SDCCGMLS-0066638.P001, (+-)-1-(2-Piperidinyl)-2-propanone, NCGC00178456-01, NS00083536, EN300-99794, C06182, 2-Propanone, 1-(2-piperidinyl)-, (+-) (9CI), Q27107635, 2-Acetonylpiperidinepunicineisopelletierine, (.+/-.)-pelletierine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CC=O)CCCCCCN6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Piperidines |
| Description | (±)-pelletierine, also known as (-)-isomer of isopelletierine or (+-)-1-(2-piperidinyl)-2-propanone, is a member of the class of compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms (±)-pelletierine is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-pelletierine can be found in pomegranate, which makes (±)-pelletierine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-piperidin-2-ylpropan-2-one |
| Prediction Hob | 1.0 |
| Class | Piperidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEIZLWNUBXHADF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-(2-Piperidinyl)-2-propanone, 9CI, 2-Acetonylpiperidine, 8-Methylnorlobelone, Isopelletierine, (+-)-Isomer OF isopelletierine, (-)-Isomer OF isopelletierine, (+-)-1-(2-Piperidinyl)-2-propanone, (+-)-Pelletierine, 2-Propanone, 1-(2-piperidinyl)-, (+-) (9ci), DL-Pelletierine, (-)-pelletierine, 1-(2-piperidinyl)-2 propanone (pelletierine), 1-(2-piperidinyl)-2-propanone (pelletierine) isopelletierine, dl-isopelletierine, isopelletierine, isopelletierine hcl, pelletierine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CNC |
| Compound Name | Pelletierine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 141.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8103267999999999 |
| Inchi | InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3 |
| Smiles | CC(=O)CC1CCCCN1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Piperidines |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14032282 - 4. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536