Coumaperine
PubChem CID: 10131321
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| Compound Synonyms | Coumaperine, UNII-6M586HW0PD, 76733-91-0, 6M586HW0PD, n-5-(4-hydroxyphenyl)-2e,4e-pentadienoyl piperidine, Coumaperine (constituent of Black pepper) [DSC], 2,4-Pentadien-1-one, 5-(4-hydroxyphenyl)-1-(1-piperidinyl)-, (2E,4E)-, Piperidine, 1-(5-(4-hydroxyphenyl)-1-oxo-2,4-pentadienyl)-, (E,E)-, N-5-(4-hydroxyphenyl)-2E,4E-pentadienoylpiperidine, (2E,4E)-5-(4-hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one, SCHEMBL4919407, CHEMBL4061010, SCHEMBL23728298, CHEBI:169029, DTXSID101319112, Coumaperine (constituent of Black pepper), Q27265139 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | Occcccc6))/C=C/C=C/C=O)NCCCCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)N1CCCCC1 |
| Classyfire Subclass | N-acylpiperidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-5-(4-hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO2 |
| Scaffold Graph Node Bond Level | O=C(C=CC=Cc1ccccc1)N1CCCCC1 |
| Inchi Key | QDAARMDLSCDBFU-YPCIICBESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | n-5-(4-hydroxy-phenyl)-2e,4e-pentadienoylpiperidine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=C/C(=O)N(C)C, cO |
| Compound Name | Coumaperine |
| Exact Mass | 257.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 257.329 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2/b6-2+,7-3+ |
| Smiles | C1CCN(CC1)C(=O)/C=C/C=C/C2=CC=C(C=C2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:ISBN:9788185042114