Basic information
- Standard SMILES
COc1cc(O)cc(O)c1C(=O)[C@@H]1CC=C(C)[C@@H](CC=C(C)C)[C@H]1c1ccccc1- InChIKey
MFPMXYUSFDUYRN-PQNGQFLHSA-N- Molecular formula
- C26H30O4
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.21440944
Overview
Isopanduratin A1 has been reported in Boesenbergia rotunda with data available.
Names & identifiers
- Preferred name
- Isopanduratin A1
- IUPAC
- (2,4-dihydroxy-6-methoxyphenyl)-[(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
Names & synonyms
Isopanduratin A1RefChem:923753(2,4-dihydroxy-6-methoxyphenyl)-((1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl)methanoneCHEMBL252524
Database identifiers
- ChEMBL
CHEMBL252524- Nikkaji
- J3.617.524I
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 641
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…