Decussatin
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Basic information
- CAS
20882-69-3- Standard SMILES
COc1cc(O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1- InChIKey
VYRIGRQQKUZPEX-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903817
Overview
Decussatin is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of phenols, an aromatic ether and a member of xanthones.
Names & identifiers
- Preferred name
- Decussatin
- IUPAC
- 8-hydroxy-1,2,6-trimethoxyxanthen-9-one
- English name
- 1-Hydroxy-3,7,8-trimethoxy-9H-xanthene-9-one
- Molecular formula
- C16H14O6
- Molecular weight
- 302.28
Names & synonyms
DECUSSATIN8-hydroxy-1,2,6-trimethoxyxanthen-9-one20882-69-3CHEBI:65732RefChem:1313391-Hydroxy-3,7,8-trimethoxyxanthone8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-oneCHEMBL263231-Hydroxy-3,7,8-trimethoxyxanthen-9-oneSCHEMBL15918485SCHEMBL30061117SCHEMBL31093409
Show more names
Deccusatin1,2,6-Trimethoxy-8-hydroxyxanthone1-Hydroxy-3,7,8-trimethoxy-9H-xanthene-9-one9H-Xanthen-9-one, 8-hydroxy-1,2,6-trimethoxy-
DTXSID30943138VYRIGRQQKUZPEX-UHFFFAOYSA-N8-hydroxy-1,2,6-trimethoxyxanthoneBDBM500896903,7,8-trimethoxy-1-hydroxy-xanthoneAKOS0014830078-Hydroxy-1,2,6-trimethoxy-xanthen-9-oneXanthen-9-one, 8-hydroxy-1,2,6-trimethoxy-
Database identifiers
- CAS
20882-69-3- PubChem CID
- 5378284
- DTXSID
DTXSID30943138- ChEMBL
CHEMBL26323
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 413
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 149 · 149-150 °C(Solv: ethanol (64-17-5))
- Boiling point
- 513.5 · 513.5±50.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- pka
- 6.54 · 6.54±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Decussatin is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
Related reactions
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Compound notes
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