Summary

IMPPAT Phytochemical identifier: IMPHY004315

Phytochemical name: Procurcumenol

Synonymous chemical names:
procurcumenol

External chemical identifiers:
CID:189061, ChEMBL:CHEMBL2332430, ChEBI:168250, ZINC:ZINC000100734137, SureChEMBL:SCHEMBL3297651, MolPort-039-338-595

---

Chemical structure information

SMILES:
CC1=CC(=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/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1

InChIKey:
RHBOHEXDGUVIIY-WHOFXGATSA-N

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

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CC2CCCC2CCC1O

Scaffold Graph level:
CC1CCC2CCCC2CC1C

---

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: 2.997

---

Chemical structure download