Summary

IMPPAT Phytochemical identifier: IMPHY008798

Phytochemical name: 7-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxyfuro[2,3-b]quinoline

Synonymous chemical names:
evellerine

External chemical identifiers:
CID:177139

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Chemical structure information

SMILES:
COc1c2ccc(cc2nc2c1cco2)OCC(C(O)(C)C)O

InChI:
InChI=1S/C17H19NO5/c1-17(2,20)14(19)9-23-10-4-5-11-13(8-10)18-16-12(6-7-22-16)15(11)21-3/h4-8,14,19-20H,9H2,1-3H3

InChIKey:
HBAURZDCJUZLMR-UHFFFAOYSA-N

DeepSMILES:
COccccccc6ncc%10cco5))))))))OCCCO)C)C))O

Functional groups:
CO, cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3occc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3OCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Furanoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.135

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Chemical structure download