Summary

IMPPAT Phytochemical identifier: IMPHY005422

Phytochemical name: Robustine

Synonymous chemical names:
8-hydroxydictamine, 8-hydroxydictamnine, robustine

External chemical identifiers:
CID:164950, ChEMBL:CHEMBL402862, ChEBI:8883, ZINC:ZINC000000518097, MolPort-002-535-460

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Chemical structure information

SMILES:
COc1c2cccc(c2nc2c1cco2)O

InChI:
InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3

InChIKey:
VGVNNMLKTSWBAR-UHFFFAOYSA-N

DeepSMILES:
COccccccc6ncc%10cco5)))))))O

Functional groups:
cO, cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3occc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3OCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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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, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.238

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Chemical structure download