Daidzein 7-O-sulfate
Showing entry for Daidzein 7-O-sulfate
Identification
- PhytoHub ID
- PHUB001355
- Name
- Daidzein 7-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 334.3
- Monoisotopic Mass
- 334.014723836
- Chemical Formula
- C15H10O7S
- IUPAC Name
- [3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
- InChI Key
- AUXMRGLXSPIQNV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)
- SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
- Structure
Structure for Daidzein 7-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-01 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 0.65
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 110.13
- Refractivity
- 79.69379999999998
- Polarizability
- 31.172465659559283
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.339974332588979
- pKa (strongest acidic)
- -2.5134485880842328
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 12114465
- Chemistry Dashboard
- DTXSID10477805
- PeakForestCompound
- 000821
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Isoflavones (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Isoflav-2-enes
- Direct Parent Name
- Isoflavones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Arylsulfates", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Daidzein | Daidzein 7-O-sulfate | human | plasma, urine | host metabolism | 1h-3h | 50-200 nmol/L | Not Available | C15H10O7S | 334.014723836 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|