Summary

IMPPAT Phytochemical identifier: IMPHY010896

Phytochemical name: 2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)-

Synonymous chemical names:
toddaculin, toddaculine[5,7-dimethoxy-6-(2-isopentenyl)-coumarin]

External chemical identifiers:
CID:5321960, ChEMBL:CHEMBL3235996, SureChEMBL:SCHEMBL15941538, MolPort-044-754-147

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c(c1CC=C(C)C)OC

InChI:
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3

InChIKey:
KRQHZFHWEAJPNO-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10CC=CC)C)))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.713

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Chemical structure download