Summary

IMPPAT Phytochemical identifier: IMPHY006795

Phytochemical name: Lochnericine

Synonymous chemical names:
lochnericine

External chemical identifiers:
CID:11382599, ChEMBL:CHEMBL2011514, ChEBI:6510, FDASRS:WY97J4B4AM, SureChEMBL:SCHEMBL6535297, MolPort-046-153-718

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cccc3

InChI:
InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1

InChIKey:
AUVZFRDLRJQTQF-KXEYLTKFSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O[C@H]3CN7CC%10))))))))))cccc6

Functional groups:
CN(C)C, C[C@@H]1O[C@@H]1C, cNC(C)=C(C)C(=O)OC

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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: 2.433

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Chemical structure download