Hulupone
precursor
Showing entry for Hulupone
Identification
- PhytoHub ID
- PHUB002502
- Name
- Hulupone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 468-62-2
- Average Mass
- 332.44
- Monoisotopic Mass
- 332.198759382
- Chemical Formula
- C20H28O4
- IUPAC Name
- 4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione
- InChI Key
- YDAFVJGIRJZGKB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3
- SMILES
[#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1=[#6](-[#8])-[#6](=O)C([#6]\[#6]=[#6](/[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6]-1=O |c:6|
- Structure
Structure for Hulupone
Calculated Properties
- Solubility (ALOGPS)
- 2.46e-02 g/l
- LogS (ALOGPS)
- -4.13
- LogP (ALOGPS)
- 3.18
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 7
- Polar Surface Area
- 71.44
- Refractivity
- 98.2576
- Polarizability
- 36.588466729166335
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.271970445206039
- pKa (strongest acidic)
- 3.329422850466304
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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
Spectra from Online Resources
No spectra information available
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