Tsibulin 2
PubChem CID: 14391671
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| Compound Synonyms | Tsibulin 2, 4-HEXYLCYCLOPENTANE-1,3-DIONE, 126624-27-9, 5-hexyl-cyclopenta-1,3-dione, SCHEMBL2813595, CHEBI:195885, 1,3-Cyclopentanedione, 4-hexyl-, DTXSID701304583 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | CCCCCCCCC=O)CC5=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Phytoalexin from Allium cepa bulbs (onion) infected with Botrytis cinerea. Tsibulin 2 is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | OC1CCC(O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hexylcyclopentane-1,3-dione |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Superclass | Organooxygen compounds |
| Subclass | 1,3-dicarbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)C1 |
| Inchi Key | XVMHOOYMJFUEQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Tsibulin 2, tsibulin 2 |
| Substituent Name | 1,3-diketone, Cyclic ketone, Ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Tsibulin 2 |
| Kingdom | Organic compounds |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 |
| Smiles | CCCCCCC1CC(=O)CC1=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-diketones |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729