3',5'-di-C-glucopyranosylphloretin
precursor
Showing entry for 3',5'-di-C-glucopyranosylphloretin
Identification
- PhytoHub ID
- PHUB002019
- Name
- 3',5'-di-C-glucopyranosylphloretin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 598.554
- Monoisotopic Mass
- 598.189770395
- Chemical Formula
- C27H34O15
- IUPAC Name
- 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one
- InChI Key
- WAWHTTXPRUWFCZ-MWNZOLAUSA-N
- InChI Identifier
InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12?,13?,17-,18-,22?,23?,24-,25-,26-,27+/m1/s1
- SMILES
OCC1O[C@H]([C@H](O)C(O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C([C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)=C1O
- Structure
Structure for 3',5'-di-C-glucopyranosylphloretin
Calculated Properties
- Solubility (ALOGPS)
- 1.26e+01 g/l
- LogS (ALOGPS)
- -1.68
- LogP (ALOGPS)
- -1.08
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 8
- Polar Surface Area
- 278.28999999999996
- Refractivity
- 139.9439
- Polarizability
- 57.90083400352384
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.649126476912081
- pKa (strongest acidic)
- 7.123354989803098
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Dihydrochalcones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 2'-Hydroxy-dihydrochalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acylphloroglucinols and derivatives", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "C-glycosyl compounds", "Cinnamylphenols", "Dialkyl ethers", "Hydrocarbon derivatives", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "2'-hydroxy-dihydrochalcone", "Acylphloroglucinol derivative", "Alcohol", "Alkyl-phenylketone", "Aromatic heteromonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Butyrophenone", "C-glycosyl compound", "Cinnamylphenol", "Dialkyl ether", "Ether", "Glycosyl compound", "Hydrocarbon derivative", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Phenylketone", "Phloroglucinol derivative", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Kumquat | Fruit, Tropical fruits | Publications | Show |
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