Summary

IMPPAT Phytochemical identifier: IMPHY008523

Phytochemical name: Gardenin E

Synonymous chemical names:
gardenin e

External chemical identifiers:
CID:3084508, FDASRS:1P0VUS02QZ, SureChEMBL:SCHEMBL2139264

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Chemical structure information

SMILES:
COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC

InChI:
InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3

InChIKey:
PKCHTMJVPXNXSA-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O)))ccc=O)cco6)cOC))ccc6O))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: Flavones

NP-Likeness score: 1.439

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Chemical structure download