Homoeriodictyol-4'-glucuronide
Showing entry for Homoeriodictyol-4'-glucuronide
Identification
- PhytoHub ID
- PHUB001108
- Name
- Homoeriodictyol-4'-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 478.406
- Monoisotopic Mass
- 478.111126148
- Chemical Formula
- C22H22O12
- IUPAC Name
- 5-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
- InChI Key
- QUQKBXQFNGNPRT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-20-18(27)17(26)19(21(28)29)34-22(20)30/h2-6,13,17-20,22-24,26-27,30H,7H2,1H3,(H,28,29)
- SMILES
COC1=C(OC2C(O)OC(C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.34e+00 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 0.61
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 192.44
- Refractivity
- 109.76479999999997
- Polarizability
- 46.02457860404691
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.698826642208576
- pKa (strongest acidic)
- 2.9762210093370864
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavanones (parent and host metabolites)
Taxonomy of its Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 3'-O-methylated flavonoids
- Alternative Parent Names
- ["1,2-diols", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Beta hydroxy acids and derivatives", "Carboxylic acids", "Chromones", "Flavanones", "Glucuronic acid derivatives", "Hemiacetals", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Pyrans", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Glucuronic acid or derivatives", "Hemiacetal", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Vinylogous acid"]
Spectra
No spectra information available
Food Sources
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Hesperetin | Lemon | Fruit, Citrus | Show | ||
Hesperetin | Lime | Fruit, Citrus | Show | ||
Hesperetin | Orange juice | Beverages, Non-alcoholic | Show | ||
Hesperetin | Sweet orange | Fruit, Citrus | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Hesperetin | Homoeriodictyol-4'-glucuronide | rat | plasma (major) | Not Available | Not Available | Not Available | C22H22O12 | 478.111126148 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available