Anthecotulide
PubChem CID: 11962174
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| Compound Synonyms | ANTHECOTULIDE, Anthecotulid, CHEMBL478602, MEGxp0_001592, SCHEMBL3206793, WSKLYRKBPFVGEJ-VZUCSPMQSA-, CHEBI:141397, NS00093987, 4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylideneoxolan-2-one, 4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one, InChI=1/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+ |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Description | Anthecotulide is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. Anthecotulide is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Anthecotulide can be found in german camomile, which makes anthecotulide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSKLYRKBPFVGEJ-VZUCSPMQSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.159 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.072 |
| Compound Name | Anthecotulide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -3.0718963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+ |
| Smiles | CC(=CC(=O)C/C(=C/CC1COC(=O)C1=C)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all