Justicidin B
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Basic information
- CAS
17951-19-8- Standard SMILES
COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3- InChIKey
RTDRYYULUYRTAN-UHFFFAOYSA-N- Molecular formula
- C21H16O6
- Average molar mass
- 364.3 g/mol
- Monoisotopic mass
- 364.09468823
Overview
Justicidin B is a lignan.
Names & identifiers
- Preferred name
- Justicidin B
- IUPAC
- 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
- English name
- JUSTICIDIN B
- Molecular formula
- C21H16O6
- Molecular weight
- 364.35
Names & synonyms
Justicidin B17951-19-8RQQ8T34V5F4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-oneNaphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo(f)(2)benzofuran-3-oneRefChem:924018ST077116C106369-(Benzo[d][1,3]dioxol-5-yl)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f]isobenzofuran-3-one
Show more names
6,7-Dimethoxy-9-(1,3-benzodioxol-5-yl)naphtho[2,3-c]furan-1(3H)-one6,7-Dimethoxy-9-(1,3-benzodioxole-5-yl)-1,3-dihydronaphtho[2,3-c]furan-1-one
AC1L9DKNUNII-RQQ8T34V5FJUSTICIDIN B [MI]SureCN4733970CHEBI:6094CHEMBL466361orb1744572SCHEMBL4733970
Database identifiers
- CAS
17951-19-8- PubChem CID
- 442882
- DTXSID
DTXSID70939232- ChEMBL
CHEMBL149056、CHEMBL466361- ChEBI
CHEBI:6094- UNII
- RQQ8T34V5F
- Nikkaji
- J13.813D
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 63.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Melting point
- 240 ° · 240°
- Boiling point
- 601.9 · 601.9±55.0 °C(Predicted)
- Density
- 1.376 · 1.376±0.06 g/cm3(Predicted)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 8 T34V5F · RQQ8T34V5F
Chemistry & industry
Applications
UsesPiscicidal agent.
Additional notes
DefinitionChEBI: Justicidin B is a lignan.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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