Summary

IMPPAT Phytochemical identifier: IMPHY010802

Phytochemical name: Setarin

Synonymous chemical names:
setarin

Chemical structure information

SMILES:
CC(=C)Oc1cc(=O)oc2c1cccc2

InChI:
InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3

InChIKey:
UUTFFHNHMRSARV-UHFFFAOYSA-N

DeepSMILES:
CC=C)Occc=O)occ6cccc6

Functional groups:
c=O, cOC(=C)C, 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: 0.611

---

Chemical structure download