Summary

IMPPAT Phytochemical identifier: IMPHY010846

Phytochemical name: Norpleiomutine

Synonymous chemical names:
norpleiomutine

External chemical identifiers:
CID:132966072

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cc(cc1)[C@H]1C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3)CC4

InChI:
InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32+,34+,36-,37-,38-,39+,40+/m0/s1

InChIKey:
BIJHVDNGQCIFEQ-LSBWAQMJSA-N

DeepSMILES:
COC=O)[C@@H]C[C@@]CCCN[C@@H]6[C@@][C@]%10CC%10))Ncc5cccc6))[C@H]C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13)))))))))))))))))))))))))CC5

Functional groups:
CN(C)C, COC(C)=O, cNC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c3n2C(c2ccc4c(c2)C25CCN6CCCC7(CCC2(CC7)N4)C65)CC2CCCN(CC1)C32

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCN3CCCC4CC(C5CCC6NC78CCC9(CCCN%10CCC7(C6C5)C%109)CC8)N2C1C43

Scaffold Graph level:
C1CC2CCC3C4CCCCC4C4C(C5CCC6CC78CCC9(CCCC%10CCC7(C6C5)C%109)CC8)CC(C1)C2C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.664

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Chemical structure download