Summary

IMPPAT Phytochemical identifier: IMPHY012787

Phytochemical name: Erythraline

Synonymous chemical names:
(+)-erythraline, erythraline

External chemical identifiers:
CID:5317205, ChEMBL:CHEMBL518262, FDASRS:J7P8WA50QO, SureChEMBL:SCHEMBL19584883

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc2OCOc2cc1CC3

InChI:
InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1

InChIKey:
TVOFUERNMZTYRM-KSSFIOAISA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)cccOCOc5cc9CC%13

Functional groups:
CC=C(C)C=CC, CN(C)C, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5

Scaffold Graph/Node level:
C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13

Scaffold Graph level:
C1CC2CC3CCC4CCC5CCCCC54C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 2.664

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Chemical structure download