Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003036

Phytochemical name: Isocorydine

Synonymous chemical names:
isocorydine, Isocorydine, (+)-isocorydine

External chemical identifiers:
CID:CID_10143, ChEMBL:CHEMBL489525, ChEBI:CHEBI:6000, ZINC:ZINC000000056792, FDASRS:3B5E87JEOX, SureChEMBL:SCHEMBL679908, MolPort-001-728-104

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Chemical structure information

SMILES:
COc1ccc2c(-c3c(OC)c(OC)cc4c3[C@H](C2)N(C)CC4)c1O

InChI:
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

InChIKey:
QELDJEKNFOQJOY-ZDUSSCGKSA-N

DeepSMILES:
COccccc-ccOC))cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6O

Functional groups:
cOC, CN(C)C, cO

Link to spectral information:
MSBNK-NaToxAq-NA003307, MSBNK-NaToxAq-NA003308, MSBNK-NaToxAq-NA003674, MSBNK-NaToxAq-NA003675, MSBNK-NaToxAq-NA003676, MSBNK-RIKEN_NPDepo-NGA00627, MSBNK-NaToxAq-NA003678, MSBNK-RIKEN_NPDepo-NGA00625, MSBNK-RIKEN_NPDepo-NGA00626, MSBNK-RIKEN_NPDepo-NGA00628, MSBNK-NaToxAq-NA003677, MSBNK-NaToxAq-NA003306, MSBNK-NaToxAq-NA002538, MSBNK-NaToxAq-NA003304, MSBNK-NaToxAq-NA002933, MSBNK-NaToxAq-NA002932, MSBNK-NaToxAq-NA002931, MSBNK-NaToxAq-NA002930, MSBNK-NaToxAq-NA002929, MSBNK-NaToxAq-NA002540, MSBNK-NaToxAq-NA002539, MSBNK-NaToxAq-NA002537, MSBNK-NaToxAq-NA002536, MSBNK-NaToxAq-NA003305

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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: 1.472

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Chemical structure download