precursor

Showing entry for Luputrione

Identification

PhytoHub ID
PHUB002503
Name
Luputrione
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
336.472
Monoisotopic Mass
336.23005951
Chemical Formula
C20H32O4
IUPAC Name
2,4-dihydroxy-3,3-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopentan-1-one
InChI Key
HBLQVNYTMAIJTL-UHFFFAOYNA-N
InChI Identifier
InChI=1/C20H32O4/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/h7-8,14,16,18-19,23-24H,9-11H2,1-6H3
SMILES
CC(C)CC(=O)C1C(O)C(CC=C(C)C)(CC=C(C)C)C(O)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.65e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
2.70
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
74.60000000000001
Refractivity
97.3923
Polarizability
38.60815664670023
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.23312417515791
pKa (strongest acidic)
8.746571574033199
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow

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

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