Natural Product: NPC97568

Natural Product ID:  NPC97568
Common Name:   Galegine
IUPAC Name:   2-(3-methylbut-2-enyl)guanidine
Synonyms:  
Molecular Formula:   C6H13N3
Standard InCHIKey:  UVMLHMAIUVSYOL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
Canonical SMILES:  NC(=N)NCC=C(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO32747 verbesina caracasana Species Asteraceae Eukaryota PMID[10576697]
NPO10824 Pterogyne nitens Species Fabaceae Eukaryota PMID[19159272]
NPO29092 Machilus japonica Species Lauraceae Eukaryota TCMID*
NPO20173 Aristolochia triangularis Species Aristolochiaceae Eukaryota TCMID*
NPO25340 Galega officinalis Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 53 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -36.3 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -16.6 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = 91 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -29.2 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -7.3 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -9 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = -23.6 % 19422230
NPT32 Organism Mus musculus Mus musculus Activity = 77 % 19422230
NPT116 Cell Line HL-60 Homo sapiens IC50 > 5 ug/ml 19159272
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 5 ug/ml 19159272
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 > 5 ug/ml 19159272
NPT399 Cell Line SF-295 Homo sapiens IC50 > 5 ug/ml 19159272
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 25089583
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MBC99.9 = 0.004 ug/ml 25089583

  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 NPC97568 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC253366
0.9286 High Similarity NPC188989
0.8667 High Similarity NPC32934
0.8372 Intermediate Similarity NPC223653
0.8298 Intermediate Similarity NPC153280
0.6923 Remote Similarity NPC39250
0.6905 Remote Similarity NPC163099
0.661 Remote Similarity NPC325268
0.6444 Remote Similarity NPC270319
0.6346 Remote Similarity NPC230087
0.6304 Remote Similarity NPC240230

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97568 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6977 Remote Similarity NPD9059 Approved
0.625 Remote Similarity NPD9458 Approved
0.617 Remote Similarity NPD9015 Phase 2
0.617 Remote Similarity NPD1463 Clinical (unspecified phase)
0.5686 Remote Similarity NPD9675 Approved
0.5686 Remote Similarity NPD9674 Approved

Structure

External Identifiers

PubChem CID   10983
ChEMBL   CHEMBL111469
ZINC  

Physicochemical Properties

Molecular Weight:  127.11
ALogP:  1.0983
MLogP:  1.79
XLogP:  1.018
# Rotatable Bonds:  6
Polar Surface Area:  61.9
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  9

Download Data

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