Summary

IMPPAT Phytochemical identifier: IMPHY013824

Phytochemical name: Proresidor

Synonymous chemical names:
podophyllotoxin-4-o-glucoside

External chemical identifiers:
CID:73047, FDASRS:LW8IK05ASY, SureChEMBL:SCHEMBL3023342

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1O)O)c1ccccc1

InChI:
InChI=1S/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25+,26+,27-,28+,29+,30-,32+,34?,35-/m0/s1

InChIKey:
SBPPWJIDARICBS-PGCXOGMSSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]COCO[C@H]6[C@@H][C@H]%10O))O))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(OC3CCC4OC(c5ccccc5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC4OC(C5CCCCC5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC4CC(C5CCCCC5)CCC4C3)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: 1.454

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Chemical structure download