hyperbrasilol C
Basic information
- CAS
4937-61-5- Standard SMILES
CC(C)=CCc1c(O)c(CC2=C(O)C(C)=C(O)C(CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O- InChIKey
PPIGATIIRZNIGE-UHFFFAOYSA-N- Molecular formula
- C32H42O8
- Average molar mass
- 554.7 g/mol
- Monoisotopic mass
- 554.28796829
Overview
NSC689443 has been reported in Hypericum brasiliense with data available.
Names & identifiers
- Preferred name
- hyperbrasilol C
- IUPAC
- 3,5-dihydroxy-4-methyl-6-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one
Names & synonyms
NSC6894434937-61-5hyperbrasilol CCHEMBL1998678DTXSID30327818NSC-689443NCI60_0322043,5-dihydroxy-2-methyl-4-(3-methylbut-2-enyl)-4-(2-methylpropanoyl)-6-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,5-dien-1-one3,5-Dihydroxy-4-isobutyryl-2-methyl-4-(3-methyl-2-butenyl)-6-(2,4,6-trihydroxy-3-isobutyryl-5-(3-methyl-2-butenyl)benzyl)-2,5-cyclohexadien-1-one3,5-Dihydroxy-4-methyl-6-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-2-{[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)phenyl]methyl}cyclohexa-2,4-dien-1-one
Database identifiers
- CAS
4937-61-5- PubChem CID
- 391023
- DTXSID
DTXSID30327818- ChEMBL
CHEMBL1998678- Nikkaji
- J725.990E
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,130
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Compound notes
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