Downloads
Cite us
Sorokina, M., Merseburger, P., Rajan, K. et al. COCONUT online: COlleCtion of Open Natural prodUcTs database. J Cheminform 13, 2 (2021). https://doi.org/10.1186/s13321-020-00478-9
COCONUT data is released under the Creative Commons CC0 license, allowing for free use, modification, and distribution without any restrictions. No attribution is required when utilizing this data.
Natural Products - SDF
Complete (active/inactive) COCONUT dataset
Natural Products - CSV format
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Use Cases
Learn how COCONUT data is currently being used
Version:
August 2024
Fragment
Analysis
In silico molecule fragmentation
Analyse molecular structures by identifying [specific substructures like] functional groups and scaffolds, gaining insights into chemical diversity to aid in drug design, combinatorial chemistry, and molecular fingerprinting.
Fragments_Ertl_algorithm.csv
Download generalized Ertl algorithm functional
groups of COCONUT natural products along with their frequencies as
canonical SMILES codes (stereochemistry disregarded); ordered by
decreasing frequency.
Items_Ertl_algorithm.csv
Download COCONUT
natural products (COCONUT ID + canonical SMILES codes; stereochemistry
disregarded) along with their individual generalized Ertl algorithm
functional groups as canonical SMILES codes (stereochemistry
disregarded) in
CSV format.
Fragments_Scaffold_Generator.csv
Download molecular
scaffolds of COCONUT natural products along with their frequencies as
canonical SMILES codes (stereochemistry disregarded); ordered by
decreasing
frequency.
Items_Scaffold_Generator.csv
Download COCONUT
natural products (COCONUT ID + canonical SMILES codes; stereochemistry
disregarded) along with their individual molecular scaffolds as
canonical
SMILES codes (stereochemistry disregarded) in CSV format.
Fragments_Scaffold_Generator_Scafold_tree.csv
Download molecular
scaffolds and parent scaffolds following the scaffold tree methodology
of
COCONUT natural products along with their frequencies as canonical
SMILES
codes (stereochemistry disregarded); ordered by decreasing
frequency.
Items_Scaffold_Generator_Scafold_tree.csv
Download COCONUT
natural products (COCONUT ID + canonical SMILES codes; stereochemistry
disregarded) along with their individual molecular scaffolds and parent
scaffolds following the scaffold tree methodology as canonical SMILES
codes
(stereochemistry disregarded) in CSV format.
Version:
August 2024
Drug
Discovery
HTS
Deep
Learning
Drug discovery
Synthetic feasibility and NP-likeness scores guide drug discovery by prioritizing compounds that are easier to synthesize and structurally similar to natural products, enhancing the efficiency of high-throughput screening (HTS) and deep learning models in identifying promising drug candidates.
Download
A text file containing the latest COCONUT IDs,
SMILES, NP-likeness score, synthetic accessibility score, and QED
drug-likeness score, all calculated using RDKit utilities.
Version:
September 2024
Mass
Spec
Small Molecule Mass Spec Research
Leverage the molecular formulas and weights of natural products to identify and characterize novel compounds, enabling the exploration of bioactive molecules with potential therapeutic applications.