Caryophylla-2(12),6(13)-dien-5-one
PubChem CID: 15825504
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| Compound Synonyms | ZZHHIRFCRIFTAN-UHFFFAOYSA-N, caryophylla-2(12),6(13)-dien-5-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 | CC1CCC(C)C2CCC2CCC1C |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C=CCCCCC=C)CCC9=O)))))CC4C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCC2C(C)CCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCC2C(=C)CCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZHHIRFCRIFTAN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.192 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.797 |
| Synonyms | caryophylla-2(12),6(13)-dien-5-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(C)=O |
| Compound Name | Caryophylla-2(12),6(13)-dien-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5184079999999995 |
| Inchi | InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3 |
| Smiles | CC1(CC2C1CCC(=C)C(=O)CCC2=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1426 - 5. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670