Daidzin
precursor
Showing entry for Daidzin
Identification
- PhytoHub ID
- PHUB000223
- Name
- Daidzin
- Systematic Name
- Not Available
- Synonyms
- 7,4'-Dihydroxyisoflavone 7-O-glucoside
- Daidzein 7-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 416.382
- Monoisotopic Mass
- 416.110732224
- Chemical Formula
- C21H20O9
- IUPAC Name
- 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- KYQZWONCHDNPDP-QNDFHXLGSA-N
- InChI Identifier
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
- SMILES
OC[[email protected]]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[[email protected]](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Daidzin
Calculated Properties
- Solubility (ALOGPS)
- 6.61e-01 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- 0.71
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 145.91
- Refractivity
- 101.8464
- Polarizability
- 41.23592488377893
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092343722586
- pKa (strongest acidic)
- 8.962957785279055
- Number of Rings
- 4
- 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
- Isoflavonoid O-glycosides
- Direct Parent Name
- Isoflavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Isoflavones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Isoflavonoids", "beta-D-glucoside", "glycosyloxyisoflavone", "hydroxyisoflavone", "isoflavones", "monosaccharide derivative"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "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 |
|---|---|---|---|
| PR040202 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
| PR040203 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+HCOO-]- | View Spectra |
| PR040204 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]- | View Spectra |
| PR040205 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
| PR040206 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H-C6H10O5]- | View Spectra |
| PR040207 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
| PR040208 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+ | View Spectra |
| PR040209 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
| PR100257 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100680 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS043801 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS043802 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS043803 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS043804 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS043805 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS043806 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS043807 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS043808 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS043809 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS043810 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS043811 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Inter-Individual Variations Metabolism
No data on inter-individual variations available