Cinncassiol C2
PubChem CID: 46173965
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| Compound Synonyms | Cinncassiol C2, CHEBI:81238, C17642, Q27155180 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C3CC1C1CCCCC1(C3)C2C |
| Np Classifier Class | Cyathane diterpenoids |
| Deep Smiles | CCC=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CC1C1CCCCC1(O3)C2O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 |
| Inchi Key | GUZTTZMSRBAQKX-NAWWXDNCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinncassiol c2 |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO, C[C@](C)(O)OC |
| Compound Name | Cinncassiol C2 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16?,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@]3([C@@H]1O)C(=O)[C@@]4(C(=CC(=O)C2(C[C@@]4(O3)O)C)C(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114