2-(4a-Methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID: 12304100
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| Compound Synonyms | beta-Costic acid, 2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid, b-Costic acid, 4(15),11(13)-Selinadien-12-oic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of the root of costus (Saussurea lappa). beta-Costic acid is found in burdock and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O2 |
| Inchi Key | UJQGVDNQDFTTLZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 4(15),11(13)-Selinadien-12-oic acid, b-Costic acid, Costic acid, Costus acid, D-arabino-hexose, 2-deoxy-, Diethyl Dithioacetal, b-Costate, beta-Costate, Β-costate, Β-costic acid, 4(15),11(13)-Selinadien-12-Oic acid, D-arabino-Hexose, 2-deoxy-, diethyl dithioacetal, 2-(4a-Methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoate |
| Compound Name | 2-(4a-Methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17) |
| Smiles | CC12CCCC(=C)C1CC(CC2)C(=C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all