Summary

IMPPAT Phytochemical identifier: IMPHY005212

Phytochemical name: Cerasin

Synonymous chemical names:
cerasin

External chemical identifiers:
CID:21680430, ChEMBL:CHEMBL601679, ZINC:ZINC000014640171, SureChEMBL:SCHEMBL1938588

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Chemical structure information

SMILES:
COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)O

InChI:
InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+

InChIKey:
CWMMCBXYWVPWJL-FNORWQNLSA-N

DeepSMILES:
COcccccc6)OC)))/C=C/C=O)ccO)cccc6OC))))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: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.69

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Chemical structure download