Summary

IMPPAT Phytochemical identifier: IMPHY012963

Phytochemical name: Javlor

Synonymous chemical names:
vinflunine

External chemical identifiers:
CID:6918295, ZINC:ZINC000095627889, SureChEMBL:SCHEMBL8403

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Chemical structure information

SMILES:
COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI:
InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1

InChIKey:
NMDYYWFGPIMTKO-HBVLKOHWSA-N

DeepSMILES:
COcccNC)[C@@H][C@@]c5cc9[C@]C[C@@H]CNCcc8[nH]cc5cccc6))))))))))C[C@@H]C6)CF)F)C))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6

Functional groups:
CC(=O)OC, CC=CC, CF, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(C5CC6CCCN(Cc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(C3)CC21

Scaffold Graph level:
C1CC2CC(C1)CC1C3CCCCC3CC1C(C1CCC3CC4CCC5CCCC6CCC4(C3C1)C56)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.467

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Chemical structure download