beta-Caryophyllone
PubChem CID: 163796
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| Compound Synonyms | Caryophyllone, beta-Caryophyllone, 109119-65-5, Tricyclo(6.3.1.02,5)dodecan-11-one, 4,4,8-trimethyl-, (1S-(1alpha,2beta,5alpha,8alpha))-, (1s,2r,5s,8r)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-11-one, DTXSID10910989, 4,4,8-Trimethyltricyclo[6.3.1.0~2,5~]dodecan-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC3C1C2 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | O=CCC[C@@]C[C@H]6[C@@H]CC[C@H]4CC9)))C)C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC3C1C2 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3CCC3C1C2 |
| Inchi Key | JLZBTPJKBKNFEG-JUFZMCDQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | beta-caryophyllone, caryophyllone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | beta-Caryophyllone |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-14(2)8-10-11-9-15(3,6-4-12(10)14)7-5-13(11)16/h10-12H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@@H](CC3(C)C)[C@H](C1)C(=O)CC2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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