Summary

IMPPAT Phytochemical identifier: IMPHY004858

Phytochemical name: Justicidin B

Synonymous chemical names:
7-hydroxyjusticidin b (diphyllin), justicidin b

External chemical identifiers:
CID:442882, ChEBI:6094, FDASRS:RQQ8T34V5F, SureChEMBL:SCHEMBL4733970

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1

InChI:
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,9-10H2,1-2H3

InChIKey:
RTDRYYULUYRTAN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cccc6cccccc6)OCO5)))))))))C=O)OC5

Functional groups:
c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21

Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire 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

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Chemical structure download