Summary

IMPPAT Phytochemical identifier: IMPHY004448

Phytochemical name: Sappanchalcone

Synonymous chemical names:
sappanchalcone

External chemical identifiers:
CID:5319493, ChEMBL:CHEMBL476986, ChEBI:66172, ZINC:ZINC000005999049, SureChEMBL:SCHEMBL2835459, MolPort-029-887-087

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Chemical structure information

SMILES:
COc1cc(O)ccc1C(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+

InChIKey:
JVGNTXGHBHMJDO-QHHAFSJGSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6)O))O

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

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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: Cinnamylphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.894

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Chemical structure download