Neohesperidin
precursor
Showing entry for Neohesperidin
Identification
- PhytoHub ID
- PHUB000395
- Name
- Neohesperidin
- Systematic Name
- Not Available
- Synonyms
- Hesperetin 7-O-neohesperidoside
- CAS Number
- Not Available
- Average Mass
- 610.565
- Monoisotopic Mass
- 610.189770395
- Chemical Formula
- C28H34O15
- IUPAC Name
- 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- ARGKVCXINMKCAZ-NXNSLOOGSA-N
- InChI Identifier
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
- SMILES
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
- Structure
Structure for Neohesperidin
Calculated Properties
- Solubility (ALOGPS)
- 3.37e+00 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- -0.27
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 234.28999999999996
- Refractivity
- 140.76700000000002
- Polarizability
- 60.12695591410424
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092569339441
- pKa (strongest acidic)
- 8.609506981435558
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Chromones", "Disaccharides", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Disaccharide", "Ether", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PS086001 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS086002 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS086003 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS086004 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS086005 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS086007 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS086008 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS086009 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS086010 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS086011 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS086012 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available