4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide
PubChem CID: 74039602
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| Compound Synonyms | 4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=O)OCC5CCCC=C7CC)O)CC5=O))))))C)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Description | Constituent of Artemisia absinthium (wormwood). Artabsinolide A is found in alcoholic beverages and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCC3C(O)CCC3C2O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3=C(CCC3=O)C2O1 |
| Inchi Key | ZSOYDVICJGNUTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide, Artabsinolide A, artabsinolide a |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)CC1, CO, COC(C)=O |
| Compound Name | 4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide |
| Kingdom | Organic compounds |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3 |
| Smiles | CC1C2CCC(C3=C(C2OC1=O)C(CC3=O)(C)O)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9788185042114