Summary

IMPPAT Phytochemical identifier: IMPHY002542

Phytochemical name: Cerasidin

Synonymous chemical names:
cerasidin

External chemical identifiers:
CID:14034812, ChEMBL:CHEMBL3393847, ZINC:ZINC000004252736, SureChEMBL:SCHEMBL10849424, MolPort-005-981-179

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Chemical structure information

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

InChI:
InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+

InChIKey:
IAUDUEQNUVKNBT-SOFGYWHQSA-N

DeepSMILES:
COcccccc6)OC)))/C=C/C=O)ccO)cccc6OC))))OC

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: 0.45

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Chemical structure download