Summary

IMPPAT Phytochemical identifier: IMPHY009187

Phytochemical name: Rutalinium

Synonymous chemical names:
rutalinium

External chemical identifiers:
CID:176456, ChEBI:174764

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Chemical structure information

SMILES:
COc1c2CC(O)C(Oc2[n+](c2c1cc(O)cc2)C)(C)C

InChI:
InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1

InChIKey:
YNZXAOOXQYAYLT-UHFFFAOYSA-O

DeepSMILES:
COccCCO)COc6[n+]cc%10ccO)cc6))))))C))))C)C

Functional groups:
CO, cO, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH+]c3c(cc2c1)CCCO3

Scaffold Graph/Node level:
C1CCC2NC3OCCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 2.437

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Chemical structure download