Tanavulgarol
PubChem CID: 131752036
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| Compound Synonyms | Tanavulgarol, CHEBI:173717, 1-(3-hydroxy-2,6-dimethyl-6-bicyclo[3.1.1]heptanyl)-4-methylpent-3-en-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CC=O)CCC)CCCCC6C6))C))O))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Tanacetum vulgare (tansy). Tanavulgarol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-hydroxy-2,6-dimethyl-6-bicyclo[3.1.1]heptanyl)-4-methylpent-3-en-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Inchi Key | TZZOUTYFTVJIFX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tanavulgarol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | Tanavulgarol |
| Kingdom | Organic compounds |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-9(2)5-12(16)8-15(4)11-6-13(15)10(3)14(17)7-11/h5,10-11,13-14,17H,6-8H2,1-4H3 |
| Smiles | CC1C2CC(C2(C)CC(=O)C=C(C)C)CC1O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788185042138