Summary

IMPPAT Phytochemical identifier: IMPHY007447

Phytochemical name: Tafluposide

Synonymous chemical names:
tafluposide

External chemical identifiers:
CID:9877073, ChEMBL:CHEMBL3989413, FDASRS:QN043X3ZDW, SureChEMBL:SCHEMBL26426

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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]1OC(=O)COc1c(F)c(F)c(c(c1F)F)F)OC(=O)COc1c(F)c(F)c(c(c1F)F)F)C

InChI:
InChI=1S/C45H35F10O20P/c1-13-64-9-22-39(70-13)42(72-23(56)10-65-40-33(52)29(48)27(46)30(49)34(40)53)43(73-24(57)11-66-41-35(54)31(50)28(47)32(51)36(41)55)45(71-22)74-37-16-7-19-18(68-12-69-19)6-15(16)25(26-17(37)8-67-44(26)58)14-4-20(62-2)38(21(5-14)63-3)75-76(59,60)61/h4-7,13,17,22,25-26,37,39,42-43,45H,8-12H2,1-3H3,(H2,59,60,61)/t13-,17+,22-,25-,26+,37-,39-,42+,43-,45+/m1/s1

InChIKey:
RTJVUHUGTUDWRK-CSLCKUBZSA-N

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]%10OC=O)COccF)cF)ccc6F))F))F))))))))))OC=O)COccF)cF)ccc6F))F))F))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COc1ccccc1)OC1C(OC2c3cc4c(cc3C(c3ccccc3)C3C(=O)OCC23)OCO4)OC2COCOC2C1OC(=O)COc1ccccc1

Scaffold Graph/Node level:
OC(COC1CCCCC1)OC1C(OC2C3CC4OCOC4CC3C(C3CCCCC3)C3C(O)OCC23)OC2COCOC2C1OC(O)COC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CC2C3CC4CCCC4CC3C(C3CCCCC3)C3C(C)CCC23)CC2CCCCC2C1CC(C)CCC1CCCCC1

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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-Likeness score: 0.931

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Chemical structure download