Verbenalol
PubChem CID: 12444745
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| Compound Synonyms | Verbenalol, methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C=O)C[C@@H]5C))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Verbenalol belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Verbenalol is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbenalol can be found in common verbena, which makes verbenalol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2COCCC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2COC=CC12 |
| Inchi Key | ICLHTGIHDLYEDX-PPZZJSARSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Methyl (1R,4as,7S,7ar)-1-hydroxy-7-methyl-5-oxo-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, verbenalol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(=O)C1=CO[C@@H](O)CC1 |
| Compound Name | Verbenalol |
| Kingdom | Organic compounds |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Iridoids and derivatives |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all