Summary

IMPPAT Phytochemical identifier: IMPHY008703

Phytochemical name: 8-Oxoerythraline

Synonymous chemical names:
8-oxoerythraline, erythraline, 8-oxo

External chemical identifiers:
CID:21599256, ChEMBL:CHEMBL463877, ZINC:ZINC000015203856, FDASRS:432OOA5GEU

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1CC3

InChI:
InChI=1S/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3/t13-,18-/m0/s1

InChIKey:
RNCIERMYMLFYAO-UGSOOPFHSA-N

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

Functional groups:
CN1CC(C=CC)=CC1=O, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4

Scaffold Graph/Node level:
OC1CC2CCCCC23C2CC4OCOC4CC2CCN13

Scaffold Graph level:
CC1CC2CCCCC23C1CCC1CC2CCCC2CC13

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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: 2.298

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Chemical structure download