Cordilin
PubChem CID: 98331
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| Compound Synonyms | Cordilin, Psilostachyin, 27696-09-9, 8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione, 3533-47-9, Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.beta.,8a.alpha.)]-, DTXSID90950368, NSC106390, NSC142794, NSC145916, NSC-106390, NSC-142794, NSC-145916, 8-Hydroxy-6,8-dimethyl-3-methylidenehexahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'(3H)-dione, Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.alpha.,8a.alpha.)]- |
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| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Psilostachyin is a member of the class of compounds known as ambrosanolides and secoambrosanolides. Ambrosanolides and secoambrosanolides are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). Psilostachyin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Psilostachyin can be found in mugwort, which makes psilostachyin a potential biomarker for the consumption of this food product. Psilostachyins are bio-active isolates of Ambrosia psilostachya . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O5 |
| Inchi Key | IRPFOXRBPHCCTG-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 11-Epipsilostachyin, Cordilin, Psilostachyin a |
| Compound Name | Cordilin |
| Kingdom | Organic compounds |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 |
| Smiles | CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ambrosanolides and secoambrosanolides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all