Barrelin
PubChem CID: 619337
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| Compound Synonyms | Tauremisin, Tauremizin, Barrelin, Judaicin, Judaicin (sesquiterpene), Tauresmin, Tauremisin A, 4-Epipallensin, SCHEMBL3353829, NGPDZEACIWDCKX-UHFFFAOYSA-N, DAA16256, Tauresmin (Vulgarin, Barrelin, Judaicin), AJ-738/21166009, (3S,3aS,5aR,9S,9aR,9bS)-9-hydroxy-3,5a,9-Trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione, Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9S,9aR,9bS)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | Constituent of Artemisia vulgaris (mugwort). Vulgarin is found in mugwort. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O4 |
| Inchi Key | NGPDZEACIWDCKX-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Barrelin, Judaicin, Judaicin (eudesmane naphthofuran), Judaicin (sesquiterpene), Tauremisin, Tauremisin A, Tauremizin, Tauresmin, Vulgarin, Tauremisin a |
| Compound Name | Barrelin |
| Kingdom | Organic compounds |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3 |
| Smiles | CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all