Wisanine
PubChem CID: 6441085
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| Compound Synonyms | Wisanine, 61756-56-7, (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one, Piperidine, 1-(5-(6-methoxy-1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,E)-, SCHEMBL3108957 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | COcccOCOc5cc9/C=C/C=C/C=O)NCCCCC6 |
| Heavy Atom Count | 23.0 |
| Scaffold Graph Node Level | OC(CCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO4 |
| Scaffold Graph Node Bond Level | O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Inchi Key | NCSVIEQJHMEYFR-FCXRPNKRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | wisanine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=C/C(=O)N(C)C, c1cOCO1, cOC |
| Compound Name | Wisanine |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 315.4 |
| 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/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+ |
| Smiles | COC1=CC2=C(C=C1/C=C/C=C/C(=O)N3CCCCC3)OCO2 |
| 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:https://www.ncbi.nlm.nih.gov/pubmed/15248617