Summary

IMPPAT Phytochemical identifier: IMPHY006607

Phytochemical name: Etoposide phosphate disodium salt

Synonymous chemical names:
etopophos

External chemical identifiers:
CID:6918091

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Chemical structure information

SMILES:
COc1cc(cc(c1OP(=O)([O-])[O-])OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C.[Na+].[Na+]

InChI:
InChI=1S/C29H33O16P.2Na/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35;;/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35);;/q;2*+1/p-2/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+;;/m1../s1

InChIKey:
WCOHVOKFXMNYJU-XIYZZTPRSA-L

DeepSMILES:
COcccccc6OP=O)[O-])[O-]))))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10O))O))))C.[Na+].[Na+]

Functional groups:
CO, COC(C)=O, CO[C@@H](C)OC, [Na+], c1cOCO1, cOC, cOP(=O)([O-])[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC4OCOCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC4CCCCC4C3)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: 1.623

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Chemical structure download