Natural Product: NPC223653

Natural Product ID:  NPC223653
Common Name:   Pterogynine
IUPAC Name:   1,1-bis(3-methylbut-2-enyl)guanidine
Synonyms:   Pterogynine
Molecular Formula:   C11H21N3
Standard InCHIKey:  LNZWTNFGEROXJJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
Canonical SMILES:  NC(=N)N(CC=C(C)C)CC=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
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 > 5 ug/ml 16901696
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 5 ug/ml 21546250
NPT116 Cell Line HL-60 Homo sapiens IC50 > 5 ug/ml 18824363
NPT399 Cell Line SF-295 Homo sapiens IC50 > 5 ug/ml Open TG-GATES in vivo data: Hematology

  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 NPC223653 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
0.8636 High Similarity NPC188989
0.8372 Intermediate Similarity NPC253366
0.8372 Intermediate Similarity NPC97568
0.8085 Intermediate Similarity NPC32934
0.7755 Intermediate Similarity NPC153280
0.623 Remote Similarity NPC325268
0.617 Remote Similarity NPC240230
0.5893 Remote Similarity NPC39250
0.5652 Remote Similarity NPC163099
0.5625 Remote Similarity NPC270319

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC223653 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
0.6042 Remote Similarity NPD1463 Clinical (unspecified phase)
0.58 Remote Similarity NPD9458 Approved
0.5745 Remote Similarity NPD9059 Approved

Structure

External Identifiers

PubChem CID   45268797
ChEMBL   CHEMBL555502
ZINC  

Physicochemical Properties

Molecular Weight:  195.17
ALogP:  2.6661
MLogP:  2.34
XLogP:  2.782
# Rotatable Bonds:  10
Polar Surface Area:  53.11
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs