Summary

IMPPAT Phytochemical identifier: IMPHY000506

Phytochemical name: Karenin

Synonymous chemical names:
karenin

Chemical structure information

SMILES:
OCc1cc(=O)c2c(o1)cc1c(c2O)CC=C(CO1)C

InChI:
InChI=1S/C15H14O5/c1-8-2-3-10-12(19-7-8)5-13-14(15(10)18)11(17)4-9(6-16)20-13/h2,4-5,16,18H,3,6-7H2,1H3

InChIKey:
LMFRELDATPGFFD-UHFFFAOYSA-N

DeepSMILES:
OCccc=O)cco6)cccc6O))CC=CCO7))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3c(cc12)CC=CCO3

Scaffold Graph/Node level:
OC1CCOC2CC3OCCCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCCCC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.093

---

Chemical structure download