Basic information
- CAS
874221-20-2- Standard SMILES
CC(C)=CCc1c(-c2coc3cc(O)cc(O)c3c2=O)ccc(O)c1O- InChIKey
XIUMMQJDWWYGHD-UHFFFAOYSA-N- Molecular formula
- C20H18O6
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.11033829
Overview
5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.
Names & identifiers
- Preferred name
- 5,7,3',4'-Tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
- IUPAC
- 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
Names & synonyms
5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone3-[3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-oneCHEMBL491480CHEBI:66212DTXSID501126999874221-20-2Q271347505,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl) isoflavone3-[3,4-Dihydroxy-2-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one3-[3,4-Dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-oneInChI=1/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H
Database identifiers
- CAS
874221-20-2- PubChem CID
- 11610052
- DTXSID
DTXSID501126999- ChEMBL
CHEMBL491480- ChEBI
CHEBI:66212- Nikkaji
- J2.280.441C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 593
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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