Summary

IMPPAT Phytochemical identifier: IMPHY009538

Phytochemical name: Podophyllinic acid

Synonymous chemical names:
2,3-trans-picropodophyllinic acid, podophyllic acid, podophyllinic acid

External chemical identifiers:
CID:134632, ChEMBL:CHEMBL32955, FDASRS:16FK9L3306, SureChEMBL:SCHEMBL8016

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Chemical structure information

SMILES:
OC[C@@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1

InChIKey:
XRBSKUSTLXISAB-XVVDYKMHSA-N

DeepSMILES:
OC[C@@H][C@@H]O)cccOCOc5cc9[C@H][C@H]%13C=O)O)))cccOC))ccc6)OC)))OC

Functional groups:
CC(=O)O, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CC4OCOC4CC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CC4CCCC4CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.219

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Chemical structure download