Summary

IMPPAT Phytochemical identifier: IMPHY014342

Phytochemical name: 8-Demethyleucalyptin

Synonymous chemical names:
8-desmethyleucalyptin, eucalyptin, 8-demethyl

External chemical identifiers:
CID:15715157, ChEBI:174987, ZINC:ZINC000014814973, MolPort-035-705-967

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)C)OC

InChI:
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

InChIKey:
QPWOSZAYIILLKU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O))C))OC

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: Flavones

NP-Likeness score: 0.983

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Chemical structure download