Quercetin 3-O-sophoroside
precursor
Showing entry for Quercetin 3-O-sophoroside
Identification
- PhytoHub ID
- PHUB000715
- Name
- Quercetin 3-O-sophoroside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 626.52
- Monoisotopic Mass
- 626.148299506
- Chemical Formula
- C27H30O17
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- RDUAJIJVNHKTQC-WWXIKMEQSA-N
- InChI Identifier
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1
- SMILES
OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.32e+00 g/l
- LogS (ALOGPS)
- -1.93
- LogP (ALOGPS)
- -0.50
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 7
- Polar Surface Area
- 285.75
- Refractivity
- 141.68880000000001
- Polarizability
- 58.58785724457352
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648692248998897
- pKa (strongest acidic)
- 6.372404346007546
- Number of Rings
- 5
- 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
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "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", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Saffron flavonols | Quercetin 3-O-sophoroside | rat | plasma | unknown | <1h | 20-50 nmol/L | Not Available | C27H30O17 | 626.148299506 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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