(E)-Piperolein A
PubChem CID: 11141599
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| Compound Synonyms | (E)-Piperolein A, Piperolein A, 30505-92-1, Piperoleine A, 6-Hepten-1-one, 7-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (6E)-, (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one, (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one, (E)-7-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one, CHEMBL1086887, CHEBI:174296, MIWPBXQTBYPJEF-XBXARRHUSA-N, DTXSID201317595, AKOS040763700, Piperolein A, >=90% (LC/MS-UV), Q2096457, 7-(3',4'-Methylenedioxyphenyl)-6E-heptenoic acid piperidylamide, Piperidine, 1-[(6E)-7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-, Piperidine, 1-[7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-, (E)-, Piperidine, 1-[7-[3,4-(methylenedioxy)phenyl]-6-heptenoyl]-, (E)- |
|---|---|
| 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))))))CCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzodioxoles |
| Description | (e)-piperolein a is a member of the class of compounds known as benzodioxoles. Benzodioxoles are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms (e)-piperolein a is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-piperolein a can be found in herbs and spices, which makes (e)-piperolein a a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one |
| Prediction Hob | 1.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H25NO3 |
| Scaffold Graph Node Bond Level | O=C(CCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIWPBXQTBYPJEF-XBXARRHUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.079 |
| Synonyms | 1-[7-(1,3-Benzodioxol-5-yl)-1-oxo-6-heptenyl]piperidine, 9CI, 1-[7-(3,4-Methylenedioxyphenyl)-6-heptenoyl]piperidine, piperolein a, piperoleine a, piperoleins a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | (E)-Piperolein A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 315.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.15370407826087 |
| Inchi | InChI=1S/C19H25NO3/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/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+ |
| Smiles | C1CCN(CC1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all