Summary

IMPPAT Phytochemical identifier: IMPHY001082

Phytochemical name: Etrogol

Synonymous chemical names:
etrogol

External chemical identifiers:
CID:10398072, ChEMBL:CHEMBL451598, ChEBI:70079, SureChEMBL:SCHEMBL18265493

---

Chemical structure information

SMILES:
OCCc1ccc(cc1)OCC=C(C)C

InChI:
InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3

InChIKey:
IBVFUNAQXWFZQB-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6))OCC=CC)C

Functional groups:
CC=C(C)C, CO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Tyrosols and derivatives

NP-Likeness score: 0.866

---

Chemical structure download