Summary

IMPPAT Phytochemical identifier: IMPHY006368

Phytochemical name: Morelloflavone

Synonymous chemical names:
morello-flavone, morelloflavone, morelloflevone

External chemical identifiers:
CID:5464454, ChEMBL:CHEMBL1215433, SureChEMBL:SCHEMBL2383075

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O

InChI:
InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1

InChIKey:
GFWPWSNIXRDQJC-LMSSTIIKSA-N

DeepSMILES:
Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10ccO)cccc6occc6=O)))cccccc6)O))O)))))))))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC(c2ccccc2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones, Flavones

NP-Likeness score: 1.799

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Chemical structure download