Natural Product: NPC119133

Natural Product ID:  NPC119133
Common Name:   Theobromine
IUPAC Name:   3,7-dimethylpurine-2,6-dione
Synonyms:   Theobromine; Theobromine(20%)
Molecular Formula:   C7H8N4O2
Standard InCHIKey:  YAPQBXQYLJRXSA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Canonical SMILES:  Cn1cnc2c1c(O)nc(=O)n2C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC119133 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC119133 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   5429
ChEMBL   CHEMBL1114
ZINC  

Physicochemical Properties

Molecular Weight:  180.06
ALogP:  -0.6264
MLogP:  1.57
XLogP:  -0.432
# Rotatable Bonds:  3
Polar Surface Area:  70.72
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  13

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Similar NPs/Drugs