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[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
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 Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 30V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 50V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 20V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 10V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 40V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 30V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 50V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 20V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 40V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=UPLC Q-Tof Premier, Waters | negative | V | View Spectrum | |
LC-MS/MS | Linear Ion Trap | instrument=Thermo Finnigan LTQ | negative | V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Daidzin | Daidzein | human | plasma | gut microbiota metabolite | 5h-8h | 2-5 µmol/L | Not Available | C15H10O4 | 254.057908802 | Publications | |||
Daidzin | Daidzin | human | plasma | unchanged | 3h-5h | 50-200 nmol/L | Not Available | C21H20O9 | 416.110732224 | Publications | |||
Daidzin | Equol | human | plasma, urine | gut microbiota metabolite | 12h-24h | 50-200 nmol/L | 1-5% | C15H14O3 | 242.094294311 | Publications | |||
Daidzin | 6-Hydroxydaidzein | human | plasma | host metabolism | 8h-12h | <20 nmol/L | Not Available | C15H10O5 | 270.052823422 | Publications | |||
Daidzin | 8-Hydroxydaidzein | human | plasma | host metabolism | 8h-12h | <20 nmol/L | Not Available | C15H10O5 | 270.052823422 | Publications | |||
Daidzin | 3'-Hydroxydaidzein | human | plasma | host metabolism | 8h-12h | 50-200 nmol/L | Not Available | C15H10O5 | 270.052823422 | Publications | |||
Daidzin | Equol 7-O-glucuronide | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H22O9 | 418.126382288 | Publications | |||
Daidzin | Equol 4'-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H22O9 | 418.126382288 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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