geraniol   Click here for help

GtoPdb Ligand ID: 2467

PDB Ligand
Compound class: Natural product
Comment: Geraniol is a natural monoterpene found in aromatic plant essential oils. Proposed pharmacological effects include antimicrobial, anti-inflammatory, antioxidant, anti-cancer, and neuroprotective actions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 20.23
Molecular weight 154.14
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC=C(CCC=C(C)C)C
Isomeric SMILES OC/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChI Key GLZPCOQZEFWAFX-JXMROGBWSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2E)-3,7-dimethylocta-2,6-dien-1-ol
Database Links Click here for help
CAS Registry No. 106-24-1 (source: ChEBI)
ChEBI CHEBI:17447
ChEMBL Ligand CHEMBL25719
GtoPdb PubChem SID 135650302
LIPID MAPS LMPR0102010016
PubChem CID 637566
RCSB PDB Ligand 64Z
Search Google for chemical match using the InChIKey GLZPCOQZEFWAFX-JXMROGBWSA-N
Search Google for chemicals with the same backbone GLZPCOQZEFWAFX
UniChem Compound Search for chemical match using the InChIKey GLZPCOQZEFWAFX-JXMROGBWSA-N
UniChem Connectivity Search for chemical match using the InChIKey GLZPCOQZEFWAFX-JXMROGBWSA-N
Wikipedia Geraniol