Pyrethric acid
PubChem CID: 12314791
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| Compound Synonyms | Pyrethric acid, SCHEMBL4418987, SCHEMBL4418998, (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Irregular monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | COC=O)/C=C/[C@@H][C@H]C3C)C))C=O)O)))))/C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O4 |
| Scaffold Graph Node Bond Level | C1CC1 |
| Inchi Key | UIWNHGWOYRFCSF-KTERXBQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pyrethric-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, COC(=O)/C(C)=C/C |
| Compound Name | Pyrethric acid |
| Exact Mass | 212.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 212.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m1/s1 |
| Smiles | C/C(=C\[C@@H]1[C@H](C1(C)C)C(=O)O)/C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279