Summary

IMPPAT Phytochemical identifier: IMPHY006910

Phytochemical name: 5,7-Dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one

Synonymous chemical names:
toddanone

External chemical identifiers:
CID:86005045

---

Chemical structure information

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

InChI:
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3

InChIKey:
UBBJEHXBMMIIEU-UHFFFAOYSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

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: 1.07

---

Chemical structure download