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

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 Precursor

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 Online Resources

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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