Summary

IMPPAT Phytochemical identifier: IMPHY008011

Phytochemical name: Isocostic acid

Synonymous chemical names:
isocostic acid

External chemical identifiers:
CID:10922464, ChEMBL:CHEMBL371833, ZINC:ZINC000015206697, MolPort-035-706-224

---

Chemical structure information

SMILES:
OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C

InChI:
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1

InChIKey:
SGZOYHLQNUSAIL-IUODEOHRSA-N

DeepSMILES:
OC=O)C=C)[C@@H]CC[C@@]C=CC)CCC6))))C6))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.659

---

Chemical structure download