Summary

IMPPAT Phytochemical identifier: IMPHY004564

Phytochemical name: 5,7,3'-Trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone

Synonymous chemical names:
3,5-dihydroxy-6,7-dimethoxy-flavone

External chemical identifiers:
CID:51041990, ChEMBL:CHEMBL1689344, ChEBI:70025, ZINC:ZINC000066124056

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)c1oc2cc(O)cc(c2c(=O)c1OC)O)CC=C(C)C

InChI:
InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3

InChIKey:
DFZUWIAIIXJYQQ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)cocccO)ccc6c=O)c%10OC)))))O)))))))))CC=CC)C

Functional groups:
CC=C(C)C, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.875

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Chemical structure download