precursor

Showing entry for 3-O-Methylgalangin

Identification

PhytoHub ID
PHUB000692
Name
3-O-Methylgalangin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one
InChI Key
LYISDADPVOHJBJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
SMILES
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.63e-02 g/l
LogS (ALOGPS)
-3.63
LogP (ALOGPS)
3.49
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
77.65160000000002
Polarizability
28.438034154672724
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.8747114874276
pKa (strongest acidic)
6.380966681237773
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
3-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-methoxychromones", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "dihydroxyflavone", "flavonols", "monomethoxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid"]

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 in Metabolism

No data on inter-individual variations available

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