Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018156

Phytochemical name: Cis-thujopsenal

Synonymous chemical names:
cis-Thujopsenal

Chemical structure information

SMILES:
O=CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C

InChI:
InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,10,12H,4,6-9H2,1-3H3/t12-,14-,15-/m0/s1

InChIKey:
CLNRASCYJGCDIN-QEJZJMRPSA-N

DeepSMILES:
O=CC=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C

Functional groups:
CC=C(C=O)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC23CCCCC3C1

Scaffold Graph/Node level:
C1CCC23CC2CCCC3C1

Scaffold Graph level:
C1CCC23CC2CCCC3C1

---

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: Thujopsane sesquiterpenoids

NP-Likeness score: 2.892

---

Chemical structure download