Summary

IMPPAT Phytochemical identifier: IMPHY013886

Phytochemical name: Podophyllotoxin glucoside

Synonymous chemical names:
podophyllotoxin-β-d-glucoside

External chemical identifiers:
CID:161177, ChEMBL:CHEMBL503644, ZINC:ZINC000042803835, SureChEMBL:SCHEMBL2825043

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1

InChIKey:
NXVJTGLCCSFGAT-QNDDJFOYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@H]COC=O)[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(OC3CCCCO3)c3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2C(OC3CCCCO3)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCCCC3)C3CC4CCCC4CC3C(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

ClassyFire Subclass: Podophyllotoxins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.866

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Chemical structure download