Psilostachyin C
PubChem CID: 97213
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Psilostachyin C, 6466-67-7, NSC 106392, NSC106392, NSC247515, 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione, Decahydro-6,10a-dimethyl-3-methylenefuro(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione (3aS-(3aalpha,6beta,6aalpha,10abeta,10balpha))-, Furo(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione, decahydro-6,10a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,10abeta,10balpha))-, (3aS,6abeta,10bbeta)-Dodecahydro-6alpha,10aalpha-dimethyl-3-methylenefuro[3',2', 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo(8.4.0.02,6)tetradecane-4,13-dione, NSC-106392, NSC-247515, (3aS,6abeta,10bbeta)-Dodecahydro-6alpha,10aalpha-dimethyl-3-methylenefuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Description | Psilostachyin c 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 c is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Psilostachyin c can be found in mugwort, which makes psilostachyin c a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O4 |
| Inchi Key | FZYIWDQVFMUXPW-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Compound Name | Psilostachyin C |
| Kingdom | Organic compounds |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| 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/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3 |
| Smiles | CC1CCC2C(C3(C1CCC(=O)O3)C)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