Summary

IMPPAT Phytochemical identifier: IMPHY004292

Phytochemical name: Isopimaric acid

Synonymous chemical names:
isopimaric acid, isopimaric-acid

External chemical identifiers:
CID:442048, ChEMBL:CHEMBL512164, ChEBI:6039, ZINC:ZINC000004097908, FDASRS:1E37K85HHK, SureChEMBL:SCHEMBL234276, MolPort-039-338-320

---

Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1

InChI:
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1

InChIKey:
MXYATHGRPJZBNA-KRFUXDQASA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))))C6

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.485

---

Chemical structure download