Summary

IMPPAT Phytochemical identifier: IMPHY003443

Phytochemical name: Leridal

Synonymous chemical names:
leridal

External chemical identifiers:
CID:42607880, SureChEMBL:SCHEMBL662641

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Chemical structure information

SMILES:
COc1c(C)c2OC(CC(=O)c2c(c1C=O)O)c1ccccc1

InChI:
InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3

InChIKey:
HGTSZOYDQGUVER-UHFFFAOYSA-N

DeepSMILES:
COccC)cOCCC=O)c6cc%10C=O)))O)))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.726

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Chemical structure download