Isokobusone
PubChem CID: 3860435
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| Compound Synonyms | Isokobusone, 5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one, 24173-72-6, DTXSID00397482, 6-Hydroxy-15-nor-7(14)-caryophyllen-3-one, 5-hydroxy-10,10-dimethyl-6-methylidenebicyclo(7.2.0)undecan-2-one, Spectrum_000706, Spectrum2_001773, Spectrum3_001201, Spectrum4_001459, Spectrum5_000077, BSPBio_002582, KBioGR_001977, KBioSS_001186, SPECTRUM300117, SPBio_001665, CHEMBL1522104, KBio2_001186, KBio2_003754, KBio2_006322, KBio3_002082, DTXCID30348341, CHEBI:108586, CCG-38422, STL446014, AKOS037482276, SDCCGMLS-0066540.P001, NCGC00095587-01, NCGC00095587-02, SR-05000002462, SR-05000002462-1, BRD-A97152619-001-03-7, Q27187509, 5-hydroxy-11,11-dimethyl-4-methylene-8-bicyclo[7.2.0]undecanone |
|---|---|
| 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 | CC1CCCC(C)C2CCC2CC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | O=CCCCO)C=C)CCCC9CC4C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Cyperus rotundus (nutgrass). Isokobusone is found in root vegetables. |
| Scaffold Graph Node Level | CC1CCCC(O)C2CCC2CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)C2CCC2CC1 |
| Inchi Key | BSFUDCIRZBAPDS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 6-Hydroxy-15-nor-7(14)-caryophyllen-3-one, Isokobusone, isokobusone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | Isokobusone |
| Kingdom | Organic compounds |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3 |
| Smiles | CC1(CC2C1CCC(=C)C(CCC2=O)O)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 Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042053