Kinobeon A
PubChem CID: 10237057
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| Compound Synonyms | Kinobeon A, 155239-87-5, CHEMBL4793063, 4-[(E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one, CHEBI:175575, BDBM50559086, 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene, 4,4'-(2-Butene-1,4-diylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one), 9CI, 4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCC2CCC(C)CC2)CC1 |
| Deep Smiles | COC=C/C=C/C=C/C=CC=COC))C=O)C=C6)OC)))))))))))/C=CC6=O))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Pigment production by cultures of Carthamus tinctorius (safflower). Kinobeon A is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | OC1CCC(CCCCC2CCC(O)CC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1 |
| Inchi Key | KQTQOJWCKLPTGL-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene, 4,4'-(2-Butene-1,4-diylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one), 9CI, 4,4'-(2-Butene-1,4-diylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one), 9ci, Kinobeon a, kinobeon a |
| Substituent Name | P-quinomethane, Ether, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O |
| Compound Name | Kinobeon A |
| Kingdom | Organic compounds |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+ |
| Smiles | COC1=CC(=C/C=C/C=C2C=C(C(=O)C(=C2)OC)OC)C=C(C1=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-quinomethanes |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729