Isoquercitrin
precursor
Showing entry for Isoquercitrin
Identification
- PhytoHub ID
- PHUB000661
- Name
- Isoquercitrin
- Systematic Name
- Not Available
- Synonyms
- 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucofuranoside
- 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside
- isoquercetin
- Quercetin 3-glucoside
- Quercetin 3-O-glucoside
- quercetin 3-O-β-D-glucopyranoside
- CAS Number
- 482-35-9
- Average Mass
- 464.379
- Monoisotopic Mass
- 464.095476084
- Chemical Formula
- C21H20O12
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- OVSQVDMCBVZWGM-QSOFNFLRSA-N
- InChI Identifier
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Isoquercitrin
Calculated Properties
- Solubility (ALOGPS)
- 1.95e+00 g/l
- LogS (ALOGPS)
- -2.38
- LogP (ALOGPS)
- 0.47
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 206.6
- Refractivity
- 109.2755
- Polarizability
- 43.233670548483765
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.98109237118166
- pKa (strongest acidic)
- 6.372405531686565
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 68352
- ChEBI
- 67486
- PubChem
- 5280804
- MetaboLights
- MTBLC68352
- Phenol-Explorer
- 293
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found