Sequiterpene lactone 326
PubChem CID: 338659
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| Compound Synonyms | SEQUITERPENE LACTONE 326, NSC361902, Sesquiterpene lactone 326, CHEMBL1998628, CHEBI:173202, NSC-361902, Azuleno[6,5-b]furan-2,5-dione, decahydro-7a-hydroxy-4a,8-dimethyl-3-methylene-, NCI60_003306, 5a-hydroxy-5,8a-dimethyl-1-methylene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione, 5a-hydroxy-5,8a-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-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 | CC1CC2CCC3CCC(C)C3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)OCC5CCC)C=O)CCC5CC%10)C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(O)C3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5a-hydroxy-5,8a-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCC(=O)C3CC12 |
| Inchi Key | JPWMRQZYTCWJHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | mono-and sequiterpenes |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, CO |
| Compound Name | Sequiterpene lactone 326 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3 |
| Smiles | CC1CC2C(CC3(C1(CCC3=O)O)C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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