Pandamarilactone 32
PubChem CID: 131752722
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| Compound Synonyms | Pandamarilactone 32 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCC2CCCC3C(C)C(C)CC23)C1 |
| Deep Smiles | CC=C/C=CCCCNCCCC=C6CC=C)C5=O))))))))))))))/OC5=O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Food flavouring. Major alkaloid from leaves of Pandanus amaryllifolius |
| Scaffold Graph Node Level | CC1CC2C(CCCN2CCCCC2CCC(O)O2)C1O |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylidene-1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]-2,3,4,7-tetrahydrocyclopenta[b]pyridin-5-one |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydropyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | C=C1CC2=C(CCCN2CCCC=C2C=CC(=O)O2)C1=O |
| Inchi Key | SIAHQINCBBSLKV-MKMNVTDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pandamarilactone 32 |
| Esol Class | Soluble |
| Functional Groups | C/C=C1C=C(C)C(=O)O1, C=C1CC(N(C)C)=C(C)C1=O |
| Compound Name | Pandamarilactone 32 |
| Kingdom | Organic compounds |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+ |
| Smiles | CC1=C/C(=C\CCCN2CCCC3=C2CC(=C)C3=O)/OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydropyridines |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788172362461