Taraxasterol, acetate
PubChem CID: 344468
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taraxasteryl acetate, TARAXASTEROL, ACETATE, NSC401400, SCHEMBL23929115, DTXSID80982799, Urs-20(30)-en-3-yl acetate, AKOS015897126, (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) acetate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Description | Taraxasterol acetate, also known as urs-20(30)-en-3-ol acetate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Taraxasterol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Taraxasterol acetate can be found in burdock, which makes taraxasterol acetate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 9.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFEUTIOWNUGQMZ-UHFFFAOYSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.933 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.585 |
| Synonyms | Lactucerin, Lactucone, Taraxasterol acetate, Taraxasterol, acetate, 4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylidene-docosahydropicen-3-yl acetic acid, Taraxasterol acetic acid, Taraxasteryl acetate, Urs-20(30)-en-3-ol acetate |
| Compound Name | Taraxasterol, acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.725349200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3 |
| Smiles | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients