Summary

IMPPAT Phytochemical identifier: IMPHY003947

Phytochemical name: 7-Epi-sesquithujene

Synonymous chemical names:
7-epi-sesquithujene, sesquithujene<-7-epi->

External chemical identifiers:
CID:56927990, ChEBI:63710, ZINC:ZINC000087528634, SureChEMBL:SCHEMBL19920976

---

Chemical structure information

SMILES:
CC(=CCC[C@H]([C@]12CC=C([C@@H]2C1)C)C)C

InChI:
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1

InChIKey:
UCQHFDKBUHCAFR-ILXRZTDVSA-N

DeepSMILES:
CC=CCC[C@H][C@@]CC=C[C@@H]5C6))C)))))C)))))C

Functional groups:
CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

---

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: Cyclobisabolane sesquiterpenoids

NP-Likeness score: 3.209

---

Chemical structure download