Summary

IMPPAT Phytochemical identifier: IMPHY000704

Phytochemical name: Digicitrin

Synonymous chemical names:
digicitrin

External chemical identifiers:
CID:10071564, ChEMBL:CHEMBL470677, ZINC:ZINC000014616666

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Chemical structure information

SMILES:
COc1c(O)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC

InChI:
InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3

InChIKey:
GIEYELPGDHOPHM-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6OC))))coccOC))cOC))ccc6c=O)c%10OC)))))O))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: 1.461

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Chemical structure download