Summary

IMPPAT Phytochemical identifier: IMPHY015043

Phytochemical name: Podophyllotoxone

Synonymous chemical names:
podophyllotoxone

External chemical identifiers:
CID:443014, ChEMBL:CHEMBL2229978, ChEBI:8281, ZINC:ZINC000004098923, SureChEMBL:SCHEMBL986475, MolPort-035-699-927

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Chemical structure information

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

InChI:
InChI=1S/C22H20O8/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/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1

InChIKey:
ISCQYPPCSYRZOT-BKTGTZMESA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5C=O)cc9ccOCOc5c9

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2C(c2ccccc2)C2C(=O)OCC12)OCO3

Scaffold Graph/Node level:
OC1OCC2C(O)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(C)C3CC4CCCC4CC3C(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: 1.316

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Chemical structure download