Summary

IMPPAT Phytochemical identifier: IMPHY001332

Phytochemical name: Lochnerinine

Synonymous chemical names:
lochnerinine, lochneririne

External chemical identifiers:
CID:443417, ChEBI:6511, SureChEMBL:SCHEMBL4143036

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Chemical structure information

SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC1C3O1)CC)C(=O)OC

InChI:
InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1

InChIKey:
YKTXUUJZENEUGL-MKHRZCKRSA-N

DeepSMILES:
COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9O3)))))))))CC))))C=O)OC

Functional groups:
CC1OC1C, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.34

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Chemical structure download