Calyone
PubChem CID: 324877
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| Compound Synonyms | 71698-14-1, CALYONE, DTXSID90315079, NSC291848, NSC-291848, [5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-7-oxo-2,3,4,6,8,8a-hexahydronaphthalen-2-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(CCC2CCCC2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC=O)OCCCCCC6C)C))CC=O)CC6O)CCccocc5))))))))C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C(CCC2CCOC2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-7-oxo-2,3,4,6,8,8a-hexahydronaphthalen-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H32O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2C(CCc2ccoc2)C1 |
| Inchi Key | MGPCHTJKOBYJBU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | calyone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | Calyone |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O5/c1-14-17(24)12-18-20(3,4)19(27-15(2)23)7-9-21(18,5)22(14,25)10-6-16-8-11-26-13-16/h8,11,13-14,18-19,25H,6-7,9-10,12H2,1-5H3 |
| Smiles | CC1C(=O)CC2C(C(CCC2(C1(CCC3=COC=C3)O)C)OC(=O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Roylea Cinerea (Plant) Rel Props:Reference:ISBN:9788185042084