Basic information
- Standard SMILES
O=C(CC(O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O- InChIKey
PXLWOFBAEVGBOA-VSTWLLMASA-N- Molecular formula
- C21H24O10
- Average molar mass
- 436.4 g/mol
- Monoisotopic mass
- 436.13694697
Overview
1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one has been reported in Pterocarpus marsupium with data available.
Names & identifiers
- Preferred name
- 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one
- IUPAC
- 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one
- English name
- pterosupin
- Molecular formula
- C21H24O10
- Molecular weight
- 436.40926
Names & synonyms
1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-oneSCHEMBL599068DTXSID3010022761-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-1,5-Anhydro-1-{2,6-dihydroxy-3-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}hexitol(1S)-1,5-Anhydro-1-{2,6-dihydroxy-3-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol1-(2,4-Dihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-onepterosupin
Database identifiers
- CAS
81861-73-6- PubChem CID
- 133775
- DTXSID
DTXSID301002276- Nikkaji
- J869.489C
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 595
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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