Summary

IMPPAT Phytochemical identifier: IMPHY013965

Phytochemical name: Teniposide

Synonymous chemical names:
vm-26

External chemical identifiers:
CID:452548, ChEMBL:CHEMBL452231, ChEBI:75988, ZINC:ZINC000004099009, FDASRS:957E6438QA, SureChEMBL:SCHEMBL3908, MolPort-006-822-656

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Chemical structure information

SMILES:
COc1cc(cc(c1O)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)c1cccs1

InChI:
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1

InChIKey:
NRUKOCRGYNPUPR-QBPJDGROSA-N

DeepSMILES:
COcccccc6O))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))))ccccs5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(OC3CCC4OC(c5cccs5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC4OC(C5CCCS5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC4CC(C5CCCC5)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: 1.362

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Chemical structure download