Puerarin
precursor
Showing entry for Puerarin
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
- 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
- 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
Structure for Puerarin
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 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
- 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 from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR040163 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
| PR040164 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
| PR040165 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
| PR040166 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
| PR100251 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100673 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS043001 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS043002 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS043003 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS043004 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS043005 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS043007 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS043008 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS043009 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS043010 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS043011 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS043012 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
| TY000030 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
| TY000039 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
| TY000117 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
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