Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID004665
Phytochemical name: Justicidin B
Synonymous chemical names:Justicidin B, justicidin b, 7-hydroxyjusticidin b (diphyllin)
External chemical identifiers:CID:CID_442882, ChEBI:CHEBI:6094, FDASRS:RQQ8T34V5F, SureChEMBL:SCHEMBL4733970
Chemical structure information
SMILES:
COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1InChI:
InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3InChIKey:
RTDRYYULUYRTAN-UHFFFAOYSA-NDeepSMILES:
COcccccc6OC))))cccc6cccccc6)OCO5)))))))))C=O)OC5Functional groups:
cOC, c1cOCO1, cC(=O)OCLink to spectral information:
MSBNK-Washington_State_Univ-BML81500, MSBNK-Washington_State_Univ-BML01613, MSBNK-Washington_State_Univ-BML81502, MSBNK-Washington_State_Univ-BML01595, MSBNK-Washington_State_Univ-BML01604
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Arylnaphthalene lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
NP-Likeness score: 0.786
Chemical structure download
