Tricyclodehydroisohumulone
precursor
Showing entry for Tricyclodehydroisohumulone
Identification
- PhytoHub ID
- PHUB001707
- Name
- Tricyclodehydroisohumulone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 360.45
- Monoisotopic Mass
- 360.193674002
- Chemical Formula
- C21H28O5
- IUPAC Name
- (1R,5R,8R,10R)-4,5-dihydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0^{1,5}]undec-3-ene-2,6-dione
- InChI Key
- FZQFCXBBPNGZEI-QZHPCCELSA-N
- InChI Identifier
InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1
- SMILES
[H][C@@]1(C[C@]23C(=O)C(C(=O)CC(C)C)=C(O)[C@@]2(O)C(=O)C[C@]3([H])C1(C)C)C(C)=C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.18e-01 g/l
- LogS (ALOGPS)
- -3.48
- LogP (ALOGPS)
- 2.00
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 91.67
- Refractivity
- 98.21689999999998
- Polarizability
- 38.54877508105544
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.426063314672024
- pKa (strongest acidic)
- 0.419724267237632
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Angular triquinanes
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Enols", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Tertiary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["sesquiterpenoid"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Angular triquinane sesquiterpenoid", "Carbonyl group", "Cyclic alcohol", "Enol", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
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