Piperettine
PubChem CID: 10244953
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| Compound Synonyms | piperettine, Piperettin, 583-34-6, 2,4,6-Heptatrien-1-one, 7-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,6E)-, Piperidine, 1-[(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-oxo-2,4,6-heptatrienyl]-, Piperidine, 1-[7-(1,3-benzodioxol-5-yl)-1-oxo-2,4,6-heptatrienyl]-, (E,E,E)-, 5LSU6EU5C7, CHEMBL324315, SCHEMBL14200750, SCHEMBL23728119, CHEBI:193552, DLKOUKNODPCIHZ-UMYWTXKFSA-N, DTXSID801318315, 1-[7-(3,4-Methylenedioxyphenyl)heptatrienoyl]piperidine, 1-[7-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,6-heptatrienyl]piperidine, 9CI, Piperidine, 1-[7-[3,4-(methylenedioxy)phenyl]-2,4,6-heptatrienoyl]-, (2E,4E,6E)-7-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4,6-heptatrien-1-one, (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one, (2E,4E,6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one, (2E,4E,6E)-7-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCCC6))))))/C=C/C=C/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzodioxoles |
| Description | Alkaloid from the dried fruits of Piper nigrum (pepper). Piperettine is found in herbs and spices and pepper (spice). |
| Scaffold Graph Node Level | OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917 |
| Iupac Name | (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLKOUKNODPCIHZ-UMYWTXKFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.242 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.581 |
| Synonyms | 1-[7-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,6-heptatrienyl]piperidine, 9CI, 1-[7-(3,4-Methylenedioxyphenyl)heptatrienoyl]piperidine, 1-[7-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,6-heptatrienyl]piperidine, 9ci, piperettine |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C=C/C=C/C(=O)N(C)C, c1cOCO1 |
| Compound Name | Piperettine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.22290567826087 |
| Inchi | InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+ |
| Smiles | C1CCN(CC1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042084