Summary

IMPPAT Phytochemical identifier: IMPHY008006

Phytochemical name: Isocedrolic acid

Synonymous chemical names:
isocedrolic acid

External chemical identifiers:
CID:13918869, ZINC:ZINC000085840229

---

Chemical structure information

SMILES:
OC(=O)[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O

InChI:
InChI=1S/C15H24O3/c1-13(2)10-5-4-9(12(16)17)15(10)7-6-14(3,18)11(13)8-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,14+,15-/m0/s1

InChIKey:
FRJSLEWOWKLZSF-LNNJMGJISA-N

DeepSMILES:
OC=O)[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)C7C)C)))C)O

Functional groups:
CC(=O)O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

---

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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 2.322

---

Chemical structure download