Identification

PhytoHub ID
PHUB000231
Name
Puerarin
Systematic Name
Not Available
Synonyms
  • Daidzein 8-C-glucoside
CAS Number
Not Available
Average Mass
416.382
Monoisotopic Mass
416.110732224
Chemical Formula
C21H20O9
IUPAC Name
puerarin
InChI Key
HKEAFJYKMMKDOR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.08e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.48
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
156.91
Refractivity
102.82030000000002
Polarizability
41.04829470712986
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.979192629201714
pKa (strongest acidic)
6.029875705606582
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavonoid C-glycosides
Direct Parent Name
Isoflavonoid C-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "C-glycosyl compounds", "Chromones", "Dialkyl ethers", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "C-glycosyl compound", "Chromone", "Dialkyl ether", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Isoflavonoid c-glycoside", "Isoflavonoid-8-c-glycoside", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra

Record IDSourceDescriptionView
PR040163MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040164MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040165MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040166MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR100251MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100673MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS043001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS043002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS043003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS043004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS043005ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS043007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS043008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS043009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS043010ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS043011ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS043012ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000030MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra
TY000039MassBankLC-ESI-ITTOF Spectrum - -, [M+H]+View Spectra
TY000117MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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