Artanomalic Acid
PubChem CID: 44627913
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| Compound Synonyms | Artanomalic acid, 3-((2-methyl-3,5-dioxocyclopenten-1-yl)methyl)-2-methylidene-6-oxoheptanoic acid, 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid, CHEMBL1087762 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35354 |
| Iupac Name | 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCFUMNIQIIWCFN-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.168 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.398 |
| Compound Name | Artanomalic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6263848 |
| Inchi | InChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20) |
| Smiles | CC1=C(C(=O)CC1=O)CC(CCC(=O)C)C(=C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all