Cadabicilone
PubChem CID: 325292
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| Compound Synonyms | Cadabicilone, 3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione, 14804-47-8, ARTEPAULIN, (3R)-3abeta,5,5a,6,7,9,9abeta,9balpha-Octahydro-3alpha,5aalpha,9alpha-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione, NSC293813, Oprea1_811136, MLS001195124, Santonin, .beta.-tetrahydro-, CHEMBL1556978, BXRGGUXPWTWACZ-UHFFFAOYSA-N, CHEBI:174307, HMS1607E12, HMS2855L23, NSC293814, .alpha.-Santonin, .beta.-tetrahydro-, AKOS033297916, NSC-293813, NSC-293814, SMR000554456, AB00823955-06, Z1362905419, 3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2,8-dione, 3,5a,9-Trimethyloctahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione, 3,5a,9-Trimethyloctahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione #, 3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzouran-2,8-dione, 4.alpha.H,5.beta.-Eudesman-12-oic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-, Naphtho[1,2-b]furan-2,8(3H,4H)-dione, octahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9.beta.,9a.beta.,9b.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCC=O)OCC5CCCC6CC)C=O)CC6)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the famine food Cadaba farinosa (luqata sigmama). Cadabicilone is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2CCC3CC(O)OC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3CC(=O)OC3C2C1 |
| Inchi Key | BXRGGUXPWTWACZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Cadabicilone, cadabicilone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Cadabicilone |
| Kingdom | Organic compounds |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3 |
| Smiles | CC1C2CCC3(CCC(=O)C(C3C2OC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cadaba Fruticosa (Plant) Rel Props:Reference:ISBN:9788185042145