Summary

IMPPAT Phytochemical identifier: IMPHY012777

Phytochemical name: Zanthobungeanine

Synonymous chemical names:
zanthobungeanine

External chemical identifiers:
CID:5315422, ZINC:ZINC000015216874, MolPort-044-726-702

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Chemical structure information

SMILES:
COc1cccc2c1n(C)c(=O)c1c2OC(C)(C)C=C1

InChI:
InChI=1S/C16H17NO3/c1-16(2)9-8-11-14(20-16)10-6-5-7-12(19-4)13(10)17(3)15(11)18/h5-9H,1-4H3

InChIKey:
SYNIFQKDJZQOLI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6nC)c=O)cc6OCC)C)C=C6

Functional groups:
c=O, cC=CC, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2c2c1C=CCO2

Scaffold Graph/Node level:
OC1NC2CCCCC2C2OCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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 Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.822

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Chemical structure download