Summary

IMPPAT Phytochemical identifier: IMPHY005527

Phytochemical name: Ostruthin

Synonymous chemical names:
ostruthin

External chemical identifiers:
CID:5281420, ChEMBL:CHEMBL1812645, ChEBI:69833, ZINC:ZINC000001531449, FDASRS:XHK3RR9BOR, SureChEMBL:SCHEMBL2936116, MolPort-001-741-426

---

Chemical structure information

SMILES:
C/C(=CCc1cc2ccc(=O)oc2cc1O)/CCC=C(C)C

InChI:
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+

InChIKey:
INBMTJJPUABOQJ-VGOFMYFVSA-N

DeepSMILES:
C/C=CCcccccc=O)oc6cc%10O)))))))))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, c=O, cO, 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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.997

---

Chemical structure download