Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006687

Phytochemical name: Nuciferine

Synonymous chemical names:
nuciferin, Nuciferine, nuciferine

External chemical identifiers:
CID:CID_10146, ChEMBL:CHEMBL464529, ZINC:ZINC000000320698, FDASRS:W26UEB90B7, SureChEMBL:SCHEMBL20544868, MolPort-003-811-346

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2c(-c2ccccc2C3)c1OC)C

InChI:
InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1

InChIKey:
ORJVQPIHKOARKV-OAHLLOKOSA-N

DeepSMILES:
COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10OC))))))C

Functional groups:
cOC, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA003275, MSBNK-NaToxAq-NA003276, MSBNK-NaToxAq-NA003277, MSBNK-NaToxAq-NA003278, MSBNK-NaToxAq-NA003647, MSBNK-NaToxAq-NA003645, MSBNK-NaToxAq-NA003646, MSBNK-NaToxAq-NA003648, MSBNK-NaToxAq-NA003644, MSBNK-NaToxAq-NA003274, MSBNK-NaToxAq-NA002902, MSBNK-NaToxAq-NA002901, MSBNK-NaToxAq-NA002900, MSBNK-NaToxAq-NA002899, MSBNK-NaToxAq-NA002510, MSBNK-NaToxAq-NA002509, MSBNK-NaToxAq-NA002508, MSBNK-NaToxAq-NA002507, MSBNK-NaToxAq-NA002506, MSBNK-NaToxAq-NA002903

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.18

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Chemical structure download