Feniculin
PubChem CID: 91746961
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| Compound Synonyms | Feniculin, 1-(3-methylbut-2-enoxy)-4-[(Z)-prop-1-enyl]benzene, 1-(3-methylbut-2-enoxy)-4-((Z)-prop-1-enyl)benzene, CHEBI:168725 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C/C=Ccccccc6))OCC=CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol ethers |
| Description | Isolated from fennel and Chinese star anise oils. Feniculin is found in fennel, star anise, and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methylbut-2-enoxy)-4-[(Z)-prop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H18O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGELFJUQMIUNOO-PLNGDYQASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.644 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 3.894 |
| Synonyms | Feniculin, feniculin, foeniculin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c/C=CC, cOC |
| Compound Name | Feniculin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8982413999999994 |
| Inchi | InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4- |
| Smiles | C/C=C\C1=CC=C(C=C1)OCC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol ethers |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19507874 - 3. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference:ISBN:9780896038776 - 6. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596