Summary

IMPPAT Phytochemical identifier: IMPHY013210

Phytochemical name: Isoprocurcumenol

Synonymous chemical names:
isoprocurcumenol

External chemical identifiers:
CID:14543198, ZINC:ZINC000005766741, MolPort-039-338-606

---

Chemical structure information

SMILES:
C=C1CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O

InChI:
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3/t11-,13-,15-/m0/s1

InChIKey:
ITIGZFMSPAFZAE-WHOFXGATSA-N

DeepSMILES:
C=CCC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC2C(=C)CC1=O

Scaffold Graph/Node level:
CC1CC2CCCC2C(C)CC1O

Scaffold Graph level:
CC1CC(C)C2CCCC2CC1C

---

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: Guaiane sesquiterpenoids

NP-Likeness score: 3.1

---

Chemical structure download