Summary

IMPPAT Phytochemical identifier: IMPHY004993

Phytochemical name: Dehydropodophyllotoxin

Synonymous chemical names:
dehydropodophyllotoxin

External chemical identifiers:
CID:5316463, ChEMBL:CHEMBL487214, ZINC:ZINC000014676578, MolPort-047-409-110

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O

InChI:
InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3

InChIKey:
HSSDVCMYTACNSM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O

Functional groups:
c1cOCO1, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)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: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.01

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Chemical structure download