Summary

IMPPAT Phytochemical identifier: IMPHY005260

Phytochemical name: Aristolodione

Synonymous chemical names:
(2-hydroxy-1-methoxy-6-metyl-4h-dibenzo(de,g)quinoline-4,5-(6h)-dione), piperadione

External chemical identifiers:
CID:184116, ChEBI:174938

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1c1ccccc1cc3N(C(=O)C2=O)C

InChI:
InChI=1S/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3

InChIKey:
JGDZUWXHWYXMSD-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6cccccc6cc%10NC=O)C%14=O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3cccc(c23)C1=O

Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3CCCC(C1O)C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC(C1C)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

ClassyFire Subclass: 4,5-dioxoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.142

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Chemical structure download