Summary

IMPPAT Phytochemical identifier: IMPHY001622

Phytochemical name: Vindolicine

Synonymous chemical names:
vindolicine

External chemical identifiers:
CID:159614, MolPort-002-325-565

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Chemical structure information

SMILES:
COC(=O)C1(O)C(OC(=O)C)C2(CC)C=CCN3C2C2(C1N(C)c1c2cc(c(c1)OC)Cc1cc2c(cc1OC)N(C1C42CCN2C4C(CC)(C=CC2)C(C1(O)C(=O)OC)OC(=O)C)C)CC3

InChI:
InChI=1S/C51H64N4O12/c1-11-46-15-13-19-54-21-17-48(38(46)54)32-24-30(36(62-7)26-34(32)52(5)40(48)50(60,44(58)64-9)42(46)66-28(3)56)23-31-25-33-35(27-37(31)63-8)53(6)41-49(33)18-22-55-20-14-16-47(12-2,39(49)55)43(67-29(4)57)51(41,61)45(59)65-10/h13-16,24-27,38-43,60-61H,11-12,17-23H2,1-10H3

InChIKey:
GTYHMLPTHUKXMG-UHFFFAOYSA-N

DeepSMILES:
COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))Ccccccc6OC))))NCC5CCNC5CCC))C=CC6)))CC9O)C=O)OC))))OC=O)C)))))))))))C)))))))))))))CC5

Functional groups:
CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(Cc5ccc6c(c5)C57CCN8CC=CC(CCC5N6)C87)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CC2CCC3NC4CCC(CC5CCC6NC7CCC8CCCN9CCC7(C6C5)C89)CC4C34CCN(C1)C24

Scaffold Graph level:
C1CC2CCC3CC4CCC(CC5CCC6CC7CCC8CCCC9CCC7(C6C5)C89)CC4C34CCC(C1)C24

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type 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: 1.109

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Chemical structure download