S-Fukinolide
PubChem CID: 12299953
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| Compound Synonyms | S-Fukinolide, Bakkenolide D, (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-2-enoate, 18456-03-6, CHEBI:168811, [(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate, DA-57820, (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulanylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). Bakkenolide D is found in giant butterbur and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-2-enoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C21H28O6S |
| Inchi Key | LWHLMCCRIWZBQO-CMDGGOBGSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Bakkenolide D, S-Fukinolide, 3-(Acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulfanyl)prop-2-enoic acid, 3-(Acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulphanyl)prop-2-enoate, 3-(Acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulphanyl)prop-2-enoic acid |
| Compound Name | S-Fukinolide |
| Kingdom | Organic compounds |
| Exact Mass | 408.161 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.161 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+ |
| Smiles | CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all