15-Norcaryophyllen-3-one
PubChem CID: 6857764
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 15-NORCARYOPHYLLEN-3-ONE, Spectrum5_000113, BSPBio_002971, CHEMBL3039141, MBZBBVTYLUNZPJ-BJMVGYQFSA-N, CCG-38812, ( E)-12-norcaryophyll-5-en-2-one, SDCCGMLS-0066481.P001, SR-05000002447, SR-05000002447-1 |
|---|---|
| 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 | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C/C=CCCC=O)CCCC9))CC4)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCC2CCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | O=C1CCC=CCCC2CCC12 |
| Inchi Key | MBZBBVTYLUNZPJ-BJMVGYQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (e)-12-norcaryo-phyll-5-en-2-one, (e)-12-norcaryophyll-5-en-2-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O |
| Compound Name | 15-Norcaryophyllen-3-one |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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 |
| Inchi | InChI=1S/C14H22O/c1-10-5-4-6-13(15)11-9-14(2,3)12(11)8-7-10/h5,11-12H,4,6-9H2,1-3H3/b10-5+ |
| Smiles | C/C/1=C\CCC(=O)C2CC(C2CC1)(C)C |
| 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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 2. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074 - 3. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1940