Evodone
PubChem CID: 442471
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| Compound Synonyms | Evodone, 529-63-5, (6S)-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one, DTXSID10331837, C09858, AC1L9CW8, CTK1H1276, SureCN351647, SCHEMBL351647, CHEBI:4949, DTXCID10282931, Q27106584 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Deep Smiles | C[C@@H]CC=O)ccC6)occ5C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2OCCC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | O=C1CCCc2occc21 |
| Inchi Key | SMUXTLISYBPIAU-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | evodone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | Evodone |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1 |
| Smiles | C[C@H]1CC2=C(C(=CO2)C)C(=O)C1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Ciliaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1425642