Basic information
- Standard SMILES
O=c1oc(/C=C/c2ccc(O)c(O)c2)cc(O)c1-c1cc(O)c(O)cc1/C=C/c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1- InChIKey
ZNLSHKJBXWCRKW-CLLRDSTBSA-N- Molecular formula
- C33H20O13
- Average molar mass
- 624.5 g/mol
- Monoisotopic mass
- 624.0903907
Overview
Phelligridin I is a member of isocoumarins.
Names & identifiers
- Preferred name
- Phelligridin I
- IUPAC
- 3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
Names & synonyms
PHELLIGRIDIN I3-((E)-2-(2-(6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)-4,5-dihydroxyphenyl)ethenyl)-8,9-dihydroxypyrano(4,3-c)isochromene-1,6-dione3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dioneRefChem:172528935684-28-9CHEMBL221760SCHEMBL31399402CHEBI:209384BDBM502045748,9-dihydroxy-3-{6,7-dihydroxy-4-(hispidin-3-yl)styryl}pyrano[4,3-c]isochromen-4-one3-((1E,17E)-2-(6-((E)-3,4-dihydroxystyryl)-4-hydroxy-2-oxo-2H-pyran-3-yl)-4,5-dihydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
Database identifiers
- ChEMBL
CHEMBL221760- ChEBI
CHEBI:209384- Nikkaji
- J2.437.371A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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