Summary

IMPPAT Phytochemical identifier: IMPHY005336

Phytochemical name: Citbrasine

Synonymous chemical names:
citbrasine

External chemical identifiers:
CID:19093029, ChEMBL:CHEMBL1668599, ZINC:ZINC000014639440, SureChEMBL:SCHEMBL9352197

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Chemical structure information

SMILES:
COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)c(O)ccc1

InChI:
InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3

InChIKey:
QYPQTPVQPNLXHV-UHFFFAOYSA-N

DeepSMILES:
COccOC))cOC))ccc6O))c=O)ccn6C))cO)ccc6

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: 1.288

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Chemical structure download