Pandamarilactone 31
PubChem CID: 131752721
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| Compound Synonyms | Pandamarilactone 31, CHEBI:174486, 6-methoxy-6-methyl-1-[(4E)-4-(4-methyl-5-oxouran-2-ylidene)butyl]-2,3,4,7-tetrahydrocyclopenta[b]pyridin-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCC2CCCC3C(C)CCC23)C1 |
| Deep Smiles | COCC)CC=CC5=O))CCCN6CCC/C=C/OC=O)C=C/5)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Food flavouring. Alkaloid from leaves of Pandanus amaryllifolius |
| Scaffold Graph Node Level | OC1CCC(CCCCN2CCCC3C(O)CCC32)O1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-6-methyl-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 | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydropyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H25NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CCCCN2CCCC3=C2CCC3=O)O1 |
| Inchi Key | DJRTYVRGVQFHJR-VGOFMYFVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pandamarilactone 31 |
| Esol Class | Soluble |
| Functional Groups | C/C=C1C=C(C)C(=O)O1, CC1=C(N(C)C)CCC1=O, COC |
| Compound Name | Pandamarilactone 31 |
| Kingdom | Organic compounds |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H25NO4/c1-13-11-14(24-18(13)22)7-4-5-9-20-10-6-8-15-16(20)12-19(2,23-3)17(15)21/h7,11H,4-6,8-10,12H2,1-3H3/b14-7+ |
| Smiles | CC1=C/C(=C\CCCN2CCCC3=C2CC(C3=O)(C)OC)/OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydropyridines |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788172362461