Summary

IMPPAT Phytochemical identifier: IMPHY012875

Phytochemical name: Sinococuline

Synonymous chemical names:
sinococuline

External chemical identifiers:
CID:5489400, ChEMBL:CHEMBL524026, SureChEMBL:SCHEMBL166476

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Chemical structure information

SMILES:
COC1=C2[C@H]3NCC[C@]2(C[C@@H]([C@@H]1O)O)c1c(C3)ccc(c1O)OC

InChI:
InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1

InChIKey:
MFKPWBJXKCSPGK-KNORBDTNSA-N

DeepSMILES:
COC=C[C@H]NCC[C@]6C[C@@H][C@@H]%10O))O)))ccC8)cccc6O))OC

Functional groups:
CNC, CO, COC(C)=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3Cc4ccccc4C2(CCC1)CCN3

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC23CCCCC13

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC23CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Morphinan alkaloids

NP-Likeness score: 2.292

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Chemical structure download