COCONUT Analytics: Natural Product Chemical Space Exploration

Natural product chemistry is intrinsically complex, with molecules exhibiting diverse structural features and bioactivities. This analytics dashboard provides comprehensive insights into the COCONUT (COlleCtion of Open NatUral producTs) database, enabling researchers to explore chemical space distributions, structural patterns, and property relationships across various natural product families.

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Unique Molecules

Unique Molecules Included:
• Molecules without stereocenters
• Molecules with preserved stereochemistry
• Molecules with stereocenters where absolute stereochemistry is not defined

695119

Total Collections

64

Unique Organisms

53092

Citations Mapped

35185

Detailed Analytics

Comprehensive breakdown of database relationships and coverage

Organisms with IRI
49,381
93% of total organisms
Molecules with Organisms
199,651
28.7% of total molecules
Molecules with Citations
117,590
16.9% of total molecules
Distinct Geo Locations
2,654
Molecules with Geo Locations
63,473
9.1% of total molecules
Revoked Molecules
38,736
5.3% of all molecules

NP-Likeness Score

COCONUT Annotation Score

Total atom count

Heavy atom count

Molecular weight

Exact molecular weight

Alogp

Topological polar surface area

Rotatable bond count

Hydrogen bond acceptors

Hydrogen bond donors

Hydrogen bond acceptors Lipinski

Hydrogen bond donors Lipinski

Lipinski's rule of 5 violations

Aromatic rings count

QED drug likeness

Formal charge

Fraction Csp3

Number of minimal rings

Van der Waals volume (Vw )

ClassyFire's Chemical Classes

NPClassifier's Chemical Classes

Collection Overlap Heatmap