Summary

IMPPAT Phytochemical identifier: IMPHY003461

Phytochemical name: 1,2-Dehydroreticuline

Synonymous chemical names:
1,2-dehydroreticuline

External chemical identifiers:
CID:440930, ChEBI:18363, ZINC:ZINC000000896046, SureChEMBL:SCHEMBL3079881

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Chemical structure information

SMILES:
COc1ccc(cc1O)CC1=[N+](C)CCc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1

InChIKey:
ZALYXKJOOUDZCC-UHFFFAOYSA-O

DeepSMILES:
COcccccc6O)))CC=[N+]C)CCcc6ccO)cc6)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2=[NH+]CCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.317

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Chemical structure download