Summary

IMPPAT Phytochemical identifier: IMPHY006097

Phytochemical name: citracridone I

Synonymous chemical names:
citracridone i

External chemical identifiers:
CID:5487591, ChEMBL:CHEMBL451706, ChEBI:174755

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Chemical structure information

SMILES:
COc1c(O)ccc2c1n(C)c1c(c2=O)c(O)cc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3

InChIKey:
DIDVBISMWJGFOF-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6nC)ccc6=O))cO)ccc6C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 2.315

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Chemical structure download