precursor

Showing entry for Glycitein

Identification

PhytoHub ID
PHUB000227
Name
Glycitein
Systematic Name
Not Available
Synonyms
  • 7,4'-Dihydroxy-6-methoxyisoflavone
  • Glycitein
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
InChI Key
DXYUAIFZCFRPTH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES
COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.56e-02 g/l
LogS (ALOGPS)
-3.71
LogP (ALOGPS)
3.35
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99
Refractivity
76.16520000000001
Polarizability
28.75318884508596
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.75168191145487
pKa (strongest acidic)
6.919338975199671
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", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["7-hydroxyisoflavone", "Isoflavonoids", "isoflavones", "methoxyisoflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]

Spectra from Online Resources

No spectra information available

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 Metabolism

No data on inter-individual variations available

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