Cinncassiol D2 glucoside
PubChem CID: 131751607
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| Compound Synonyms | Cinncassiol D2 glucoside, CHEBI:168309, 3,7,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CC3C4CC5CC(C6CCCC64)C3C52)CC1 |
| Deep Smiles | OCCOCOCCCCCCC5C)CO)OC5CCC9C7)C))O)CCC5C)O))))))))))O)))))C))))CCC6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cinnamomum cassia (Chinese cinnamon). Cinncassiol D2 glucoside is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O11 |
| Scaffold Graph Node Bond Level | C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 |
| Inchi Key | UPEGWQJBOXUCSZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Cinncassiol D2 glucoside, cinncassiol d2 glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Cinncassiol D2 glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 530.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3 |
| Smiles | CC(COC1C(C(C(C(O1)CO)O)O)O)C2CC3C4(CC5(C2(C3(C(O5)C6C4(CCC6(C)O)O)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Terpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788185042114