Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002560

Phytochemical name: Magnoflorine

Synonymous chemical names:
thalictrin, escholine, Escholine, magnoflorine, magno-florine, escholine(magnoflorine), thalictrine, Thalictrine, Thalictrin, Magnoflorine

External chemical identifiers:
CID:CID_73337, ChEMBL:CHEMBL235428, ChEBI:CHEBI:6641, ZINC:ZINC000000519823, FDASRS:NI8K6962K4, MolPort-001-728-145

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Chemical structure information

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

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

InChIKey:
YLRXAIKMLINXQY-ZDUSSCGKSA-O

DeepSMILES:
COccccc-ccO)cOC))ccc6[C@H]C%10)[N+]C)C)CC6))))))))))c6O

Functional groups:
cOC, cO, C[N+](C)(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1[NH2+]CCc3cccc-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-Likeness score: 1.934

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Chemical structure download