Apigenin 7-O-glucuronide
Showing entry for Apigenin 7-O-glucuronide
Identification
- PhytoHub ID
- PHUB000866
- Name
- Apigenin 7-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 446.364
- Monoisotopic Mass
- 446.0849114
- Chemical Formula
- C21H18O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- JBFOLLJCGUCDQP-ZFORQUDYSA-N
- InChI Identifier
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
- SMILES
[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Apigenin 7-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.35e+00 g/l
- LogS (ALOGPS)
- -2.52
- LogP (ALOGPS)
- 1.03
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 183.20999999999998
- Refractivity
- 104.92569999999998
- Polarizability
- 42.2233012081054
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868267780685726
- pKa (strongest acidic)
- 2.7392101984503436
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5319484
- Chemistry Dashboard
- DTXSID10183893
- Phenol-Explorer
- 252
- FooDB (Compounds)
- FDB000138
- PeakForestCompound
- 000665
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavones (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Apigenin | Polyphenols | Flavonoids | Flavones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glucuronides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Chromones", "Flavones", "Flavonoid-7-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromone", "Flavone", "Flavonoid-7-o-glucuronide", "Flavonoid-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Apigenin | Celery leaves | Herbs and Spices | Publications | Show | |
| Apigenin | Celery stalks | Vegetables, Other vegetables | Publications | Show | |
| Apigenin | Chamomile tea | Teas and herbal teas | Publications | Show | |
| Apigenin | Common oregano | Herbs and Spices | Publications | Show | |
| Apigenin | Globe artichoke | Vegetables, Other vegetables | Publications | Show | |
| Apigenin | Olive, black | Fruit, Drupes | Publications | Show | |
| Apigenin | Olive, green | Fruit, Drupes | Publications | Show | |
| Apigenin | Parsley | Herbs and Spices | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apigenin | Apigenin 7-O-glucuronide | human | plasma, urine | host metabolism | 1h-3h | <20nmol/L | <1% | C21H18O11 | 446.0849114 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|