Summary

IMPPAT Phytochemical identifier: IMPHY005627

Phytochemical name: Vincathicine

Synonymous chemical names:
vincathicine

External chemical identifiers:
CID:198365

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Chemical structure information

SMILES:
CCC12C=CCN3C2C2(C(C(C1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)C1(CC2CN4CCC5(C1=Nc1c5cccc1)C2C(C4)(O)CC)C(=O)OC)C)CC3

InChI:
InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3

InChIKey:
AYFGUFZGUHLVPW-UHFFFAOYSA-N

DeepSMILES:
CCCC=CCNC6CCCC%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))CCCCNCCCC9=Ncc5cccc6))))))))C7CC7)O)CC)))))))))))C=O)OC))))))))C)))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(C5CC6CN7CCC6C6(CC7)C5=Nc5ccccc56)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN4CCC3C21CC4

Scaffold Graph level:
C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC4CCC3C21CC4

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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: 1.772

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Chemical structure download