Summary

IMPPAT Phytochemical identifier: IMPHY001596

Phytochemical name: Desacetoxyvinblastine

Synonymous chemical names:
desacetoxyvinblastine

External chemical identifiers:
CID:15575618, ChEMBL:CHEMBL4247510, ZINC:ZINC000255250656

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Chemical structure information

SMILES:
COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@](C[C@]3(O)C(=O)OC)(CC)C=CC1

InChI:
InChI=1S/C44H56N4O7/c1-7-40-15-11-17-48-19-16-42(36(40)48)30-20-31(34(53-4)21-33(30)46(3)37(42)44(52,25-40)39(50)55-6)43(38(49)54-5)23-27-22-41(51,8-2)26-47(24-27)18-14-29-28-12-9-10-13-32(28)45-35(29)43/h9-13,15,20-21,27,36-37,45,51-52H,7-8,14,16-19,22-26H2,1-6H3/t27-,36-,37+,40-,41-,42+,43-,44+/m0/s1

InChIKey:
OBMKRZCOTHZPOB-NZSNZZHBSA-N

DeepSMILES:
COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6

Functional groups:
CC=CC, 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(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3

Scaffold Graph level:
C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)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: 1.316

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Chemical structure download