Isoamberboin
PubChem CID: 14589063
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| Compound Synonyms | Isoamberboin, 4-hydroxy-3,9-dimethyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione, Maximolide, 4-hydroxy-3,9-dimethyl-6-methylidene-dodecahydroazuleno(4,5-b)furan-2,8-dione, 4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno(4,5-b)furan-2,8-dione, 4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione, SCHEMBL10307511, CHEBI:174473, 4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]uran-2,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C)C3CC(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=O)CCC5COC=O)CC5CCC%10=C)))O)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cynara scolymus (artichoke). Isoamberboin is found in globe artichoke and green vegetables. |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2CC(O)CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2CC(=O)CC12 |
| Inchi Key | ZAPNUFCAIXITRW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Isoamberboin, Maximolide, isoamberboin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO, COC(C)=O |
| Compound Name | Isoamberboin |
| Kingdom | Organic compounds |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3 |
| Smiles | CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Guaianolides and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hemistepta Lyrata (Plant) Rel Props:Reference:ISBN:9788185042114