Calamensesquiterpinenol
PubChem CID: 75250012
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| Compound Synonyms | Calamensesquiterpinenol, 10-Hydroxy-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one, CHEBI:173706, DTXSID001121699, (3S,3aS,4R,6R,8aR)-Hexahydro-4-hydroxy-3,6,8,8-tetramethyl-1H-3a,6-methanoazulen-7(4H)-one, 156158-90-6 |
|---|---|
| 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 | CC1CC2CCCC23CCC1C3 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCCC5O)))C)C=O)C6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of the roots of Acorus calamus (sweet flag). Calamensesquiterpinenol is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | OC1CC2CCCC23CCC1C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC23CCC1C3 |
| Inchi Key | DDUWSZBURGHFEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 10-Hydroxy-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one, Calamenone, calamensesquiterpinenol |
| Substituent Name | Cyclohexanone, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Calamensesquiterpinenol |
| 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/c1-9-5-6-10-13(2,3)12(17)14(4)7-11(16)15(9,10)8-14/h9-11,16H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CC(CC3O)(C(=O)C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic alcohols and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:ISBN:9788185042145