Basic information
- Standard SMILES
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
OZBAVEKZGSOMOJ-MIUGBVLSSA-N- Molecular formula
- C22H22O10
- Average molar mass
- 446.4 g/mol
- Monoisotopic mass
- 446.1212969
Overview
Glycitin is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a 7-hydroxyisoflavones 7-O-beta-D-glucoside, a hydroxyisoflavone, a methoxyisoflavone and a monosaccharide derivative.
Names & identifiers
- Preferred name
- Glycitin
- IUPAC
- 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- English name
- Glycitin
- Molecular formula
- C22H22O10
- Molecular weight
- 446.41
Names & synonyms
Glycitin40246-10-4Glycitein 7-O-glucosideGlycitein 7-O-beta-glucosideGlycitein-7-beta-O-glucosideG2S44P62XC3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEBI:80373DTXSID801932273-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-3-(4-hydroxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
Show more names
Glycitein 7-glucosideGlycitin(SH)Glycitin, >99%Glycitin, >=98%Daidzin/GlycitinGlycitin (15 mg)Glycitin USP/EP/BPGlycitin (Standard)Glycitin 7-glucoside
RefChem:143896DTXCID901157183-(4-hydroxyphenyl)-6-methoxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneMFCD008007113-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneGLYCITIN [USP-RS]AC-60473-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside
Database identifiers
- CAS
40246-10-4- PubChem CID
- 187808
- DTXSID
DTXSID80193227- ChEBI
CHEBI:80373- UNII
- G2S44P62XC
- Nikkaji
- J396.591K
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 690
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Physicochemical properties
- Melting point
- 2100 C · 2100C
- Boiling point
- 751.1 · 751.1±60.0 °C(Predicted)
- Density
- 1.545 · 1.545
- storage temp.
- room temp
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Heated)
- pka
- 9.62 · 9.62±0.30(Predicted)
- form
- Solid
- color
- White to Off-White
- biological source
- plant (Pueraria thunbergianaI)
- Water Solubility
- 10 mg, · 10mg, clear, colorless to faintly yellow
- Stability
- Hygroscopic
- InChIKey
- OZBAVEKZGSOMOJ-MIUGBVLSSA-N
- SMILES
- O=C1C2=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4
- LogP
- 0.156 · 0.156 (est)
- CAS DataBase Reference
- 40246 · 40246-10-4(CAS DataBase Reference)
- FDA UNII
- 2 S44P62XC · G2S44P62XC
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-P305+P351+P338
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 29389090 · 29389090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Hazard information
Regulatory Information
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- wgk
- 3
- hs_code
- 29389090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS.
Applications
UsesA metabolite of isoflavone derivatives. A derivative of Glycitein. Inhibitor.
General DescriptionGlycitin is an isoflavonoid recently found in flowers of Pueraria thunbergianaI. Glycitin can be modified into the metabolite glycitein which has anti-inflammatory properties.
Upstream & downstream products
Upstream raw materials
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Additional notes
DefinitionChEBI: A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7.
Related reactions
1 records
Linked notes
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