Summary

IMPPAT Phytochemical identifier: IMPHY000449

Phytochemical name: Anisolactone

Synonymous chemical names:
anisolactone

Chemical structure information

SMILES:
CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)CC1OC(=O)C(=C1)C

InChI:
InChI=1S/C21H18O6/c1-12(9-14-10-13(2)21(23)26-14)5-7-25-20-15-3-4-19(22)27-18(15)11-17-16(20)6-8-24-17/h3-6,8,10-11,14H,7,9H2,1-2H3

InChIKey:
CCBYKOUIUXULII-UHFFFAOYSA-N

DeepSMILES:
CC=CCOccccoc5ccc9ccc=O)o6))))))))))))))))CCOC=O)C=C5)C

Functional groups:
CC1=CCOC1=O, CC=C(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CC=CCOc2c3ccoc3cc3oc(=O)ccc23)O1

Scaffold Graph/Node level:
OC1CCC(CCCCOC2C3CCOC3CC3OC(O)CCC32)O1

Scaffold Graph level:
CC1CCC(CCCCCC2C3CCCC3CC3CC(C)CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.074

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Chemical structure download