Summary

IMPPAT Phytochemical identifier: IMPHY002381

Phytochemical name: Podophyllol

Synonymous chemical names:
podophyllinic acid methyl ester, podophyllol

Chemical structure information

SMILES:
OC[C@H]1[C@H](CO)[C@@H](O)c2c([C@H]1c1cc(OC)c(c(c1)OC)OC)cc1c(c2)OCO1

InChI:
InChI=1S/C22H26O8/c1-26-18-4-11(5-19(27-2)22(18)28-3)20-12-6-16-17(30-10-29-16)7-13(12)21(25)15(9-24)14(20)8-23/h4-7,14-15,20-21,23-25H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1

InChIKey:
HNOIIHCYJKCZRK-YJPXFSGGSA-N

DeepSMILES:
OC[C@H][C@H]CO))[C@@H]O)cc[C@H]6cccOC))ccc6)OC)))OC)))))))cccc6)OCO5

Functional groups:
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: 1.146

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Chemical structure download