Summary

IMPPAT Phytochemical identifier: IMPHY001727

Phytochemical name: 4'-Demethyldeoxypodophyllotoxin

Synonymous chemical names:
4'-demethyldesoxypodophyllotoxin, 4-demethyldeoxypodophyllotoxin

External chemical identifiers:
CID:160705, ChEMBL:CHEMBL89905, ChEBI:1729, ZINC:ZINC000003782246, SureChEMBL:SCHEMBL15892698

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI:
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1

InChIKey:
RFDMNXDDRXVJTM-RQUSPXKASA-N

DeepSMILES:
COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9

Functional groups:
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

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