Summary

IMPPAT Phytochemical identifier: IMPHY005419

Phytochemical name: Podophyllotoxin acetate

Synonymous chemical names:
acetylpodophyllotoxin

External chemical identifiers:
CID:164791, ChEMBL:CHEMBL1409147, ZINC:ZINC000004164766, SureChEMBL:SCHEMBL985502

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C

InChI:
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22-/m0/s1

InChIKey:
SASVNKPCTLROPQ-NZYDNVMFSA-N

DeepSMILES:
COccOC))cccc6OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))OC=O)C

Functional groups:
CC(=O)OC, COC(C)=O, c1cOCO1, 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: 1.565

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Chemical structure download