Summary

IMPPAT Phytochemical identifier: IMPHY004778

Phytochemical name: Artonin J

Synonymous chemical names:
artonin j

External chemical identifiers:
CID:44258663, ChEMBL:CHEMBL4165611, ChEBI:169875

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Chemical structure information

SMILES:
CC(=CCc1c(O)c2-c3oc4cc(O)cc(c4c(=O)c3CC3c2c(c1O)OC3(C)C)O)C

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

InChIKey:
WQIPFMCXBWXUAV-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)c-cocccO)ccc6c=O)c%10CCc%14cc%18O))OC5C)C))))))))))O)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C1CC1COC3CCCC2C13

Scaffold Graph level:
CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.76

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Chemical structure download