Summary

IMPPAT Phytochemical identifier: IMPHY003965

Phytochemical name: 4'-Demethylepipodophyllotoxin

Synonymous chemical names:
4'-demethylepipodophyllotoxin, 4'-o-dimethyl epipodophyllotoxin

External chemical identifiers:
CID:122797, ChEMBL:CHEMBL31929, ChEBI:74422, ZINC:ZINC000005670074, FDASRS:X0S6I23X6L, SureChEMBL:SCHEMBL9885196, MolPort-016-633-323

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O

InChI:
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1

InChIKey:
YVCVYCSAAZQOJI-JHQYFNNDSA-N

DeepSMILES:
COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O

Functional groups:
CO, COC(C)=O, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21

Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(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: 1.66

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Chemical structure download