precursor

Showing entry for Licoisoflavone A

Identification

PhytoHub ID
PHUB000229
Name
Licoisoflavone A
Systematic Name
Not Available
Synonyms
  • Phaseoluteone
CAS Number
Not Available
Average Mass
354.358
Monoisotopic Mass
354.1103383
Chemical Formula
C20H18O6
IUPAC Name
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one
InChI Key
KCUZCRLRQVRBBV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
SMILES
CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.93e-02 g/l
LogS (ALOGPS)
-4.26
LogP (ALOGPS)
3.29
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
107.22000000000001
Refractivity
97.9066
Polarizability
36.43910245626071
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.347046407487893
pKa (strongest acidic)
6.535585812393612
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflav-2-enes
Direct Parent Name
Isoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Resorcinols", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyisoflavones", "Isoflavonoids", "isoflavones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Resorcinol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2=COC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative6VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Positive6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Positive6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Positive6VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNPositive6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Positive6VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

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

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