Natural Product: NPC476537

Natural Product ID:  NPC476537
Common Name:   Budmunchiamine L4
IUPAC Name:   8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Synonyms:   Budmunchiamine L4
Molecular Formula:   C26H54N4O
Standard InCHIKey:  BIJLNPCGAYTFAD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31)
Canonical SMILES:  CCCCCCCCCCCCCC1NCCCNCCCCNCCCN=C(C1)O
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
NPO4034 Albizia adinocephala Species Fabaceae Eukaryota Stem bark and leaves PMID[19299148]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 = 600 nM 19534534
NPT5520 Cell Line DuPro Homo sapiens IC50 = 600 nM 19534534
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 14000 nM 19299148

  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 NPC476537 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 NPC216415
0.7037 Intermediate Similarity NPC241279
0.7037 Intermediate Similarity NPC319114
0.6923 Remote Similarity NPC314510
0.6852 Remote Similarity NPC321202
0.6721 Remote Similarity NPC474322
0.6667 Remote Similarity NPC31557
0.6667 Remote Similarity NPC28394
0.6613 Remote Similarity NPC270041
0.6471 Remote Similarity NPC315744
0.6452 Remote Similarity NPC123814
0.6441 Remote Similarity NPC289484
0.6441 Remote Similarity NPC319709
0.6364 Remote Similarity NPC254541
0.6364 Remote Similarity NPC320598
0.6333 Remote Similarity NPC96966
0.6333 Remote Similarity NPC121062
0.6333 Remote Similarity NPC29222
0.6324 Remote Similarity NPC145627
0.6308 Remote Similarity NPC8979
0.6301 Remote Similarity NPC476695
0.6301 Remote Similarity NPC476694
0.6301 Remote Similarity NPC476696
0.6296 Remote Similarity NPC277333
0.6232 Remote Similarity NPC313420
0.6232 Remote Similarity NPC57420
0.623 Remote Similarity NPC80350
0.6212 Remote Similarity NPC176164
0.6212 Remote Similarity NPC189301
0.6182 Remote Similarity NPC326791
0.6143 Remote Similarity NPC262615
0.6129 Remote Similarity NPC329181
0.6129 Remote Similarity NPC319110
0.6111 Remote Similarity NPC470110
0.6111 Remote Similarity NPC74599
0.6081 Remote Similarity NPC306973
0.6061 Remote Similarity NPC471605
0.6061 Remote Similarity NPC471443
0.6027 Remote Similarity NPC268922
0.6 Remote Similarity NPC474468
0.5972 Remote Similarity NPC470109
0.5949 Remote Similarity NPC475363
0.5949 Remote Similarity NPC473971
0.5949 Remote Similarity NPC473972
0.5946 Remote Similarity NPC475694
0.5946 Remote Similarity NPC473710
0.5915 Remote Similarity NPC41429
0.5893 Remote Similarity NPC473035
0.589 Remote Similarity NPC471418
0.589 Remote Similarity NPC195165
0.589 Remote Similarity NPC250953
0.5857 Remote Similarity NPC17455
0.5833 Remote Similarity NPC470108
0.5823 Remote Similarity NPC191774
0.5821 Remote Similarity NPC278209
0.5806 Remote Similarity NPC193872
0.5797 Remote Similarity NPC319131
0.5789 Remote Similarity NPC167301
0.5789 Remote Similarity NPC55274
0.5769 Remote Similarity NPC477002
0.5758 Remote Similarity NPC471423
0.5758 Remote Similarity NPC471442
0.5694 Remote Similarity NPC474928
0.5658 Remote Similarity NPC477200
0.5658 Remote Similarity NPC328457
0.5652 Remote Similarity NPC321536
0.5652 Remote Similarity NPC317143
0.5652 Remote Similarity NPC321468
0.5652 Remote Similarity NPC316826
0.5652 Remote Similarity NPC327748
0.5625 Remote Similarity NPC37681
0.5625 Remote Similarity NPC110136
0.5616 Remote Similarity NPC303798
0.5616 Remote Similarity NPC286851
0.5614 Remote Similarity NPC111686
0.5606 Remote Similarity NPC277072
0.5606 Remote Similarity NPC178263
0.56 Remote Similarity NPC472579

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476537 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
0.7101 Intermediate Similarity NPD2704 Phase 3
0.7101 Intermediate Similarity NPD2702 Phase 1
0.7031 Intermediate Similarity NPD1155 Discontinued
0.6667 Remote Similarity NPD3214 Discontinued
0.6667 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6528 Remote Similarity NPD5386 Phase 2
0.6481 Remote Similarity NPD2707 Clinical (unspecified phase)
0.6452 Remote Similarity NPD3215 Phase 1
0.6441 Remote Similarity NPD3211 Approved
0.6429 Remote Similarity NPD9227 Discontinued
0.625 Remote Similarity NPD3213 Discontinued
0.6163 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6143 Remote Similarity NPD6437 Approved
0.6143 Remote Similarity NPD6438 Approved
0.6111 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6081 Remote Similarity NPD5382 Phase 2
0.6049 Remote Similarity NPD4829 Discontinued
0.6 Remote Similarity NPD1154 Phase 3
0.6 Remote Similarity NPD1152 Phase 2
0.5902 Remote Similarity NPD379 Clinical (unspecified phase)
0.5833 Remote Similarity NPD2703 Discontinued
0.5823 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5806 Remote Similarity NPD362 Phase 1
0.5783 Remote Similarity NPD3733 Clinical (unspecified phase)
0.5753 Remote Similarity NPD5380 Approved
0.569 Remote Similarity NPD2273 Clinical (unspecified phase)
0.5645 Remote Similarity NPD399 Approved
0.5645 Remote Similarity NPD400 Approved
0.5645 Remote Similarity NPD398 Approved

Structure

External Identifiers

PubChem CID   5315523
ChEMBL   CHEMBL562156
ZINC  

Physicochemical Properties

Molecular Weight:  438.43
ALogP:  -6.0697
MLogP:  3.77
XLogP:  7.099
# Rotatable Bonds:  14
Polar Surface Area:  68.68
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  31

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs