S-Japonin
PubChem CID: 131751866
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| Compound Synonyms | S-Japonin |
|---|---|
| Topological Polar Surface Area | 68.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Description | Constituent of leaves of Petasites japonicus. S-Japonin is found in giant butterbur and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl) (E)-3-methylsulfanylprop-2-enoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C19H28O3S |
| Inchi Key | HDHDUJDLKYTRAS-VOTSOKGWSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | S-Japonin, 4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoic acid, 4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulphanyl)prop-2-enoate, 4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulphanyl)prop-2-enoic acid |
| Compound Name | S-Japonin |
| Kingdom | Organic compounds |
| Exact Mass | 336.176 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 336.176 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6+ |
| Smiles | CC1CC(CC2C1(CC(=C(C)C)C(=O)C2)C)OC(=O)/C=C/SC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all