Dihydroferuperine
PubChem CID: 131752910
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| Compound Synonyms | Dihydroferuperine, CHEBI:174060, (2E,4Z)-5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | COC=CC=CCC6O))))/C=CC=CC=O)NCCCCC6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Piperidines |
| Description | Alkaloid from pepper (Piper nigrum) (Piperaceae). Dihydroferuperine is found in herbs and spices. |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)N1CCCCC1 |
| Classyfire Subclass | N-acylpiperidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z)-5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one |
| Class | Piperidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | N-acylpiperidines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC1=CCCC=C1)N1CCCCC1 |
| Inchi Key | PUYWOMGLUNDEFM-KYPMKJFLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Dihydroferuperine, dihydroferuperine |
| Esol Class | Very soluble |
| Functional Groups | CO, COC1=CC(/C=CC=CC(=O)N(C)C)=CCC1 |
| Compound Name | Dihydroferuperine |
| Kingdom | Organic compounds |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 289.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3/b7-3-,8-4+ |
| Smiles | COC1=CC(=CCC1O)/C=C\C=C\C(=O)N2CCCCC2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-acylpiperidines |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:ISBN:9788172363130