Spirostane-3,6-dione
PubChem CID: 13889197
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| Compound Synonyms | Spirostane-3,6-dione, Chlorogenone, CHEBI:175478, 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C(C)CC1C2CCC2C3CC4(CCCCC4)CC3CC21 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCC=O)CCC6CC%10)))C)CCC=O)C6))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from fruits of Solanum torvum (pea eggplant). Spirostane-3,6-dione is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2C(C1)C(O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C1)C(=O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21 |
| Inchi Key | CGXQJOWMWZPOPV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Chlorogenone, Spirostane-3,6-dione, 25r-5α-spirostane-3,6-dione (chlorogenone), chlorogenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)(C)OC |
| Compound Name | Spirostane-3,6-dione |
| Kingdom | Organic compounds |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(=O)C6)C)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788172361150