Summary

IMPPAT Phytochemical identifier: IMPHY002625

Phytochemical name: Cerbinal

Synonymous chemical names:
cerbinal, cervinal

External chemical identifiers:
CID:13786166, ZINC:ZINC000013385061, MolPort-035-706-013

---

Chemical structure information

SMILES:
COC(=O)c1cocc2-c1ccc2C=O

InChI:
InChI=1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3

InChIKey:
PNHQFFOWCUDBPX-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccocc-c6ccc5C=O

Functional groups:
cC(=O)OC, cC=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccocc-2c1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 0.529

---

Chemical structure download