Cinncassiol C
PubChem CID: 75144796
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| Compound Synonyms | Cinncassiol C, CHEBI:141539, 2,6,9-trihydroxy-11-(1-hydroxy-2-propanyl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1~7,10~.0~2,7~]pentadec-11-ene-13,15-dione, 2,7a,11-trihydroxy-4-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-2,3,7,7a,8,9,10,11-octahydro-6H-2,7:3,11a-dimethano-1-benzoxonine-6,12-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C3CC1C1CCCCC1(C3)C2C |
| Deep Smiles | OCCC=CC=O)CCCC7C)C=O)CO5)C7O)CCCC6O))C))))))))O)))C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cinnamomum cassia (Chinese cinnamon). Cinncassiol C is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2C3CC1C1CCCCC1(O3)C2O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-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 | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 |
| Inchi Key | BKRBOORGXGTRIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Cinncassiol C, cinncassiol c |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO, COC(C)(C)O |
| Compound Name | Cinncassiol C |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3 |
| Smiles | CC1CCC2(C3(CC4(C(C(=CC3=O)C(C)CO)(C(=O)C2(C1O)O4)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114