Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013689

Phytochemical name: Isoetin 5,7-dimethyl ether

Synonymous chemical names:
2',4,5'-trihydroxy-5,7-dimethoxy flavone

External chemical identifiers:
CID:CID_44258304, ZINC:ZINC000014644361

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O)O

InChI:
InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3

InChIKey:
WXKGXWMNWILBGO-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O)))cccO)ccc6O)))O

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

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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: 1.207

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Chemical structure download