Summary

IMPPAT Phytochemical identifier: IMPHY005903

Phytochemical name: Artonin E

Synonymous chemical names:
artonin e

External chemical identifiers:
CID:5481962, ChEMBL:CHEMBL463106, SureChEMBL:SCHEMBL4929818

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Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1cc(O)c(cc1O)O)C

InChI:
InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3

InChIKey:
HDHRTQZSBFUBMJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6C=CCO6)C)C)))))))))))cccO)ccc6O)))O)))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.611

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Chemical structure download