Epishyobunone
PubChem CID: 591309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epishyobunone, 3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one, 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-one, 6-Epishyobunone, Epi-Shyobunone, CHEBI:168444, GWHRSRIPLDHJHR-UHFFFAOYSA-N, WAA69844, NS00067878, Q67879864 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCC=O)C6C=C)C))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the rhizome of Acorus calamus (sweet flag). Epishyobunone is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWHRSRIPLDHJHR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.567 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.599 |
| Synonyms | epi-Shyobunone, Epishyobunone, Epi-shyobunone, epishyobunone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CC(C)=O |
| Compound Name | Epishyobunone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.070007199999999 |
| Inchi | InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 |
| Smiles | CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Elemane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all