Summary

IMPPAT Phytochemical identifier: IMPHY014101

Phytochemical name: Isogravacridonechlorine

Synonymous chemical names:
isogravacridonchlorine

External chemical identifiers:
CID:5486900, ChEMBL:CHEMBL486378

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Chemical structure information

SMILES:
ClCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C

InChI:
InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3

InChIKey:
PGOOUZZLZBIMRI-UHFFFAOYSA-N

DeepSMILES:
ClCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCC3CCC12

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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: 1.764

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Chemical structure download