Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011799

Phytochemical name: Leonurine

Synonymous chemical names:
leonurine, 4-guanidino-n-butyl syringate, Leonurine

External chemical identifiers:
CID:CID_161464, ChEMBL:CHEMBL1290284, ChEBI:CHEBI:80843, ZINC:ZINC000005998954, FDASRS:09Q5W34QDA, SureChEMBL:SCHEMBL2685302, MolPort-003-986-659

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)C(=O)OCCCCN=C(N)N

InChI:
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)

InChIKey:
WNGSUWLDMZFYNZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))C=O)OCCCCN=CN)N

Functional groups:
cOC, cO, cC(=O)OC, CN=C(N)N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.653

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Chemical structure download