Summary

IMPPAT Phytochemical identifier: IMPHY008294

Phytochemical name: Grantioidinin

Synonymous chemical names:
grantioidinin

External chemical identifiers:
CID:14861189

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Chemical structure information

SMILES:
COc1ccc(c(c1)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC)OC

InChI:
InChI=1S/C21H22O9/c1-24-10-7-8-12(25-2)11(9-10)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3

InChIKey:
YLDLSFKRVJHNKM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)coccOC))cOC))ccc6c=O)c%10OC)))))O))OC)))))))))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: Flavonols

NP-Likeness score: 1.122

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Chemical structure download