Summary

IMPPAT Phytochemical identifier: IMPHY005997

Phytochemical name: 1,5-Dihydroxy-3,6-dimethoxy-10-methylacridin-9-one

Synonymous chemical names:
grandisine i

External chemical identifiers:
CID:5494826, ChEMBL:CHEMBL510049, ZINC:ZINC000014725172

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)OC

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

InChIKey:
VPMIRWSZFAXDKP-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)nC)ccc6=O))cccc6O))OC

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: 0.967

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Chemical structure download