colupulone
precursor
Showing entry for colupulone
Identification
- PhytoHub ID
- PHUB002496
- Name
- colupulone
- Systematic Name
- Not Available
- Synonyms
- 3,5-Dihydroxy-4,6,6-tris(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-one
- CAS Number
- 468-27-9
- Average Mass
- 400.559
- Monoisotopic Mass
- 400.261359639
- Chemical Formula
- C25H36O4
- IUPAC Name
- Not Available
- InChI Key
- UNCDMWKTFLUPHZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
- SMILES
CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
- Structure
Structure for colupulone
Calculated Properties
- Solubility (ALOGPS)
- 1.05e-02 g/l
- LogS (ALOGPS)
- -4.58
- LogP (ALOGPS)
- 4.10
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Vinylogous acids
- Super-class
- Organic acids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Vinylogous acids
- Alternative Parent Names
- ["Cyclic ketones", "Enols", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Cyclic ketone", "Enol", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available