Summary
IMPPAT Phytochemical identifier: IMPHY000844
Phytochemical name: Justicidin C
Synonymous chemical names:justicidin c, justicidin-c (neojusticin-b), neojusticin b, neojusticins b
External chemical identifiers:CID:493173, ChEMBL:CHEMBL455623, FDASRS:X97477NS3D, SureChEMBL:SCHEMBL15920775
Chemical structure information
SMILES:
COc1cc2c(c3ccc4c(c3)OCO4)c3COC(=O)c3c(c2cc1OC)OCInChI:
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3InChIKey:
RHTTTZYNBXNPSZ-UHFFFAOYSA-NDeepSMILES:
COcccccccccc6)OCO5))))))))cCOC=O)c5cc9cc%13OC)))))OCFunctional groups:
c1cOCO1, cC(=O)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1ccccc1c2-c1ccc2c(c1)OCO2Scaffold Graph/Node level:
OC1OCC2C1CC1CCCCC1C2C1CCC2OCOC2C1Scaffold Graph level:
CC1CCC2C1CC1CCCCC1C2C1CCC2CCCC2C1
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: 0.837
Chemical structure download
