Summary

IMPPAT Phytochemical identifier: IMPHY006101

Phytochemical name: Citrusinine I

Synonymous chemical names:
citrusinine i

External chemical identifiers:
CID:5487772, ChEMBL:CHEMBL451705

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Chemical structure information

SMILES:
COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1O)O

InChI:
InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3

InChIKey:
UTEAJHNFBCLZHN-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6nC)ccc6=O))cccc6O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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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: 1.375

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Chemical structure download