Summary

IMPPAT Phytochemical identifier: IMPHY006512

Phytochemical name: Ternatin

Synonymous chemical names:
ternatin

External chemical identifiers:
CID:5459184, ChEMBL:CHEMBL73991, ZINC:ZINC000005732757, FDASRS:G60G0VQS3I, SureChEMBL:SCHEMBL1304220

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O

InChI:
InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3

InChIKey:
DGUWNYKZOJRCQQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))coccOC))cOC))ccc6c=O)c%10OC)))))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.316

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Chemical structure download