Summary

IMPPAT Phytochemical identifier: IMPHY013072

Phytochemical name: Podophyllin

Synonymous chemical names:
podophyllin

External chemical identifiers:
CID:11979494, MolPort-046-703-409

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Chemical structure information

SMILES:
OCC1C(O)c2cc3OCOc3cc2C(C1C(=O)O)c1cc(OC)c(c(c1)OC)OC.OCC1C(O)c2cc3OCOc3cc2C(C1C(=O)O)c1cc(OC)c(c(c1)OC)OC.COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O.COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O

InChI:
InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(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/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3

InChIKey:
KOUZYZCESNTXJO-UHFFFAOYSA-N

DeepSMILES:
OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O

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

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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: 0.516

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Chemical structure download