Cohumulone
PubChem CID: 196915
Connections displayed (default: 10).
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| Compound Synonyms | Cohumulone, 511-25-1, 142628-20-4, 2Y34G4NIC8, 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, UNII-2Y34G4NIC8, (+/-)-cohumulone, 5-(alpha,beta-Dibromophenethyl)-5-methylhydantoin, COHUMULONE, (-)-, 2,5-Cyclohexadien-1-one, 3,4,5-trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-butenyl)-, (-)-3,4,5-TRIHYDROXY-2,4-BIS(3-METHYL-2-BUTEN-1-YL)-6-(2-METHYL-1-OXOPROPYL)-2,5-CYCLOHEXADIEN-1-ONE, 2,5-CYCLOHEXADIEN-1-ONE, 3,4,5-TRIHYDROXY-2,4-BIS(3-METHYL-2-BUTEN-1-YL)-6-(2-METHYL-1-OXOPROPYL)-, (-)-, SCHEMBL317724, SCHEMBL13629034, GTPL12422, DTXSID20931549, CHEBI:175443, DRSITEVYZGOOQG-UHFFFAOYSA-N, DTXSID701318500, 2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)-, FC172854, NS00094537, Q2981886, Q27893896, 3,4,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one, 9CI, 3,5,6-TRIHYDROXY-4,6-BIS(3-METHYLBUT-2-EN-1-YL)-2-(2-METHYLPROPANOYL)CYCLOHEXA-2,4-DIEN-1-ONE |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of hops. Cohumulone is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRSITEVYZGOOQG-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.985 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.085 |
| Synonyms | 3,4,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one, 9CI, 5-(alpha,beta-Dibromophenethyl)-5-methylhydantoin |
| Compound Name | Cohumulone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0928218 |
| Inchi | InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: