Caryophylla-2(12),6-dien-5-one
PubChem CID: 91748678
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| Compound Synonyms | UVPVOJNEDSOAHT-WNIKWDQDSA-N, caryophylla-2(12),6-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 | CC1CCCC2CCC2C(C)CC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C=CCCC=O)/C=CC[C@@H][C@@H]9CC4C)C)))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(O)CCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC(=O)C=CCC2CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVPVOJNEDSOAHT-WNIKWDQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.435 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.057 |
| Synonyms | caryophylla-2(12),6-dien-5-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(C)=O, C=C(C)C |
| Compound Name | Caryophylla-2(12),6-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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3735079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5-/t12-,13-/m1/s1 |
| Smiles | C/C/1=C/C[C@@H]2[C@H](CC2(C)C)C(=C)CCC1=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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 Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751