Summary

IMPPAT Phytochemical identifier: IMPHY008063

Phytochemical name: Goniopedaline

Synonymous chemical names:
goniopedaline, goniopedaline(10-amino-3-hydroxy-2,4-dimethoxyphenanthrene-1-carboxylic acid lactam)

External chemical identifiers:
CID:183523, ChEMBL:CHEMBL226655

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Chemical structure information

SMILES:
COc1c(O)c(OC)c2c3c1c1ccccc1cc3NC2=O

InChI:
InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20)

InChIKey:
UQUSUGQKCAHMQJ-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6cccccc6cc%10NC%13=O

Functional groups:
cNC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3cccc1c23

Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3CCCC1C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aristolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.293

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Chemical structure download