Isabelin
PubChem CID: 15559771
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| Compound Synonyms | Isabelin, (1R,2R,6S,8Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-diene-4,13-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CCCCCC1CC(C)C(C)C12 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CCC=C[C@H][C@H][C@H]C%10)OC=O)C5=C))))))OC5=O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC3CC(OC3O)C21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,6S,8Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-diene-4,13-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CCCC3=CC(OC3=O)C12 |
| Inchi Key | VCMZMMIHEOEXSR-YIKYYIFRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isabelin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C1CCOC1=O, CC1=CCOC1=O |
| Compound Name | Isabelin |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h4,7,11-13H,2-3,5-6H2,1H3/b8-4-/t11-,12+,13+/m0/s1 |
| Smiles | C/C/1=C/CCC2=C[C@H]([C@H]3[C@H](C1)OC(=O)C3=C)OC2=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Reference:ISBN:9788172360481