Summary

IMPPAT Phytochemical identifier: IMPHY001532

Phytochemical name: Celerin

Synonymous chemical names:
celerin

External chemical identifiers:
CID:156431, ChEBI:172503, ZINC:ZINC000005355904, FDASRS:G99WVK4E7Y

---

Chemical structure information

SMILES:
C=CC(c1cc(OC)c(c2c1ccc(=O)o2)O)(C)C

InChI:
InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3

InChIKey:
KATNIMBVOAPAGX-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6ccc=O)o6))))))O)))))C)C

Functional groups:
C=CC, c=O, cO, 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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.768

---

Chemical structure download