Natural Product: NPC188989

Natural Product ID:  NPC188989
Common Name:   Pterogynidine
IUPAC Name:   1,2-bis(3-methylbut-2-enyl)guanidine
Synonyms:   Pterogynidine
Molecular Formula:   C11H21N3
Standard InCHIKey:  PDIPOEDZYMYFGI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H21N3/c1-9(2)5-7-13-11(12)14-8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13,14)
Canonical SMILES:  N=C(NCC=C(C)C)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
NPO10824 Pterogyne nitens Species Fabaceae Eukaryota PMID[19159272]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 > 5 ug/ml 17962024
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 5 ug/ml 17962024
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 9358635
NPT116 Cell Line HL-60 Homo sapiens IC50 > 5 ug/ml 23916150
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 24582402
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MBC99.9 = 4 ug/ml 17698631
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 8.5 ug/ml 20231043
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 15056007
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 > 1000 ug/ml 10.1007/s00044-008-9089-0
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 24084296
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4 ug/ml 22652254
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 > 1000 ug/ml 18077425
NPT399 Cell Line SF-295 Homo sapiens IC50 > 5 ug/ml 10560729

  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 NPC188989 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
0.9333 High Similarity NPC32934
0.9286 High Similarity NPC253366
0.9286 High Similarity NPC97568
0.8636 High Similarity NPC223653
0.8542 High Similarity NPC153280
0.7119 Intermediate Similarity NPC325268
0.6852 Remote Similarity NPC39250
0.6596 Remote Similarity NPC240230
0.6444 Remote Similarity NPC163099
0.6383 Remote Similarity NPC270319
0.6296 Remote Similarity NPC230087

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC188989 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
0.6889 Remote Similarity NPD9059 Approved
0.6875 Remote Similarity NPD9458 Approved
0.6458 Remote Similarity NPD1463 Clinical (unspecified phase)
0.6122 Remote Similarity NPD9015 Phase 2
0.5962 Remote Similarity NPD9674 Approved
0.5962 Remote Similarity NPD9675 Approved
0.5652 Remote Similarity NPD1144 Phase 2

Structure

External Identifiers

PubChem CID   10035557
ChEMBL   CHEMBL509539
ZINC  

Physicochemical Properties

Molecular Weight:  195.17
ALogP:  2.6661
MLogP:  2.34
XLogP:  2.682
# Rotatable Bonds:  10
Polar Surface Area:  47.91
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs