Summary

IMPPAT Phytochemical identifier: IMPHY003270

Phytochemical name: Guaiazulene

Synonymous chemical names:
guaiazulene, guaiazulene, s-, s-guaiazulene, s-guaizulene

External chemical identifiers:
CID:3515, ChEMBL:CHEMBL1408759, ChEBI:5550, ZINC:ZINC000000968478, FDASRS:2OZ1K9JKQC, SureChEMBL:SCHEMBL26982, MolPort-001-766-757

---

Chemical structure information

SMILES:
CC(c1ccc(c2-c(c1)c(C)cc2)C)C

InChI:
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

InChIKey:
FWKQNCXZGNBPFD-UHFFFAOYSA-N

DeepSMILES:
CCccccc-cc7)cC)cc5)))))C)))))C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cccc-2cc1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: -0.122

---

Chemical structure download