Summary

IMPPAT Phytochemical identifier: IMPHY013733

Phytochemical name: Pleiomutinine

Synonymous chemical names:
pleiomutinine

External chemical identifiers:
CID:137628469, ZINC:ZINC000255245195

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H]2C[C@H]3[C@]45N1c1ccccc1[C@]5(CCN3C/C/2=C/C)CN1c2c4cccc2[C@]23[C@]41CC[C@@]1([C@H]4C)[C@@H]3N(CC2)CCC1

InChI:
InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1

InChIKey:
NHYWHOQGRJLYBG-XYIXMZRPSA-N

DeepSMILES:
COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6[C@]9CCN%13C/C/%17=C/C)))))))CNcc%13cccc6[C@@][C@@]9CC[C@@][C@H]5C))[C@@H]6NCC9))CCC6

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CN5c6c(cccc6C36C2CC1CN6c1ccccc14)C12CCN3CCCC4(CCC51C4)C32

Scaffold Graph/Node level:
CC1CN2CCC34CN5C6C(CCCC6C36C2CC1CN6C1CCCCC14)C12CCN3CCCC4(CCC51C4)C32

Scaffold Graph level:
CC1CC2CCC34CC5C6C(CCCC6C36C2CC1CC6C1CCCCC14)C12CCC3CCCC4(CCC51C4)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Pleiocarpaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.522

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Chemical structure download