Summary

IMPPAT Phytochemical identifier: IMPHY008279

Phytochemical name: Haplopine

Synonymous chemical names:
haplopine

External chemical identifiers:
CID:165368

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Chemical structure information

SMILES:
COc1c(=O)ccc2-c1[nH]c1occc1c2OC

InChI:
InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3

InChIKey:
WXPKAFIGBNLGNT-UHFFFAOYSA-N

DeepSMILES:
COcc=O)ccc-c6[nH]coccc5c9OC

Functional groups:
c=O, cOC, c[nH]c, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3[nH]c-2c1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3NC2C1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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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

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.87

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Chemical structure download