Summary

IMPPAT Phytochemical identifier: IMPHY007623

Phytochemical name: 3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone

Synonymous chemical names:
angelafolone

External chemical identifiers:
CID:42607633, ZINC:ZINC000059773801

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Chemical structure information

SMILES:
C/C=C(C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)/C

InChI:
InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-

InChIKey:
VAKBZJXPGKSDQT-BDVHTTMESA-N

DeepSMILES:
C/C=CC=O)OccOC))cC=O)/C=C/cccccc6)))))))))ccc6O))OC)))O)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.419

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Chemical structure download