(1S,5R,6S,8S,9S,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-one
PubChem CID: 15559789
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3C4CC12CC34 |
| Np Classifier Class | Ishwarane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC=O)[C@@][C@@]6C)C[C@H][C@@H]C6)[C@]3C7)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3C4CC12CC34 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5R,6S,8S,9S,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CCCC2CC3C4CC12CC34 |
| Inchi Key | FADPMTSJYFTYLF-COPIHEOBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ishwarone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | (1S,5R,6S,8S,9S,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@@]23[C@]1(C[C@H]4[C@@H](C2)[C@]4(C3)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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