Dihydrodehydrocostus lactone
PubChem CID: 5316702
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| Compound Synonyms | (+)-Mokkolactone, Dihydrodehydrocostus lactone, Dehydrodihydrocostus lactone, UJADCNYXDHHISU-UHFFFAOYSA-N, Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, (3S,3aS,6aR,9aR,9bS)-, 11.beta.,13-Dihydrodehydrocostus lactone, Guaia-4(15),10(14)-dien-12-oic acid, 6-hydroxy-, .gamma.-lactone, (3S,3aS,6aR,9aR,9bS)-3-Methyl-6,9-dimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one, Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, [3S-(3.alpha.,3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Dehydrodihydrocostus lactone belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Dehydrodihydrocostus lactone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dehydrodihydrocostus lactone can be found in burdock, which makes dehydrodihydrocostus lactone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O2 |
| Inchi Key | UJADCNYXDHHISU-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Compound Name | Dihydrodehydrocostus lactone |
| Kingdom | Organic compounds |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3 |
| Smiles | CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all