Natural Product: NPC472828

Natural Product ID:  NPC472828
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H25N
Standard InCHIKey:  PSBRPKOFUPGRBE-XNISGKROSA-N
Standard InCHI:  InChI=1S/C16H25N/c1-14(2)10-13(17-4)16-8-5-7-15(3,11-16)9-6-12(14)16/h12-13H,5-11H2,1-3H3/t12-,13+,15+,16-/m0/s1
Canonical SMILES:  [C-]#[N+][C@@H]1CC([C@H]2[C@]31CCC[C@](C3)(C)CC2)(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
NPO28764 Phyllidia ocellata Species Phyllidiidae Eukaryota PMID[26056748]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 830 nM 17850214
NPT6 Organism Plasmodium falciparum Plasmodium falciparum GI = 98.3 % 11985471
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 = 290 nM 12852755
NPT2 Others Unspecified Ratio IC50 = 45 10.1016/0960-894X(96)00316-2

  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 NPC472828 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
0.7931 Intermediate Similarity NPC21781
0.7541 Intermediate Similarity NPC477740
0.7419 Intermediate Similarity NPC53276
0.7302 Intermediate Similarity NPC469970
0.7193 Intermediate Similarity NPC475272
0.697 Remote Similarity NPC271640
0.6866 Remote Similarity NPC245223
0.6866 Remote Similarity NPC124384
0.6765 Remote Similarity NPC473442
0.6765 Remote Similarity NPC120167
0.6667 Remote Similarity NPC21773
0.6562 Remote Similarity NPC477739
0.6562 Remote Similarity NPC219621
0.6508 Remote Similarity NPC472827
0.65 Remote Similarity NPC476676
0.6479 Remote Similarity NPC476904
0.6441 Remote Similarity NPC212905
0.6429 Remote Similarity NPC265789
0.6429 Remote Similarity NPC110615
0.6379 Remote Similarity NPC201713
0.6349 Remote Similarity NPC472830
0.6301 Remote Similarity NPC25110
0.6301 Remote Similarity NPC7214
0.6164 Remote Similarity NPC125828
0.6154 Remote Similarity NPC171639
0.6032 Remote Similarity NPC318036
0.6 Remote Similarity NPC152211
0.6 Remote Similarity NPC28755
0.5974 Remote Similarity NPC12035
0.597 Remote Similarity NPC474086
0.597 Remote Similarity NPC474435
0.597 Remote Similarity NPC475755
0.597 Remote Similarity NPC474027
0.5965 Remote Similarity NPC181141
0.5942 Remote Similarity NPC37792
0.5938 Remote Similarity NPC173815
0.5897 Remote Similarity NPC152039
0.5897 Remote Similarity NPC90150
0.5897 Remote Similarity NPC329782
0.5897 Remote Similarity NPC118329
0.5897 Remote Similarity NPC109533
0.5897 Remote Similarity NPC257962
0.5846 Remote Similarity NPC324944
0.5844 Remote Similarity NPC211322
0.5833 Remote Similarity NPC476681
0.5833 Remote Similarity NPC472829
0.5823 Remote Similarity NPC215474
0.5823 Remote Similarity NPC472312
0.5823 Remote Similarity NPC283277
0.5806 Remote Similarity NPC474416
0.5806 Remote Similarity NPC127944
0.5775 Remote Similarity NPC476288
0.5714 Remote Similarity NPC474456
0.5696 Remote Similarity NPC474122
0.5696 Remote Similarity NPC192456
0.5694 Remote Similarity NPC472831
0.5672 Remote Similarity NPC317778
0.5658 Remote Similarity NPC174803
0.5658 Remote Similarity NPC259989
0.5652 Remote Similarity NPC476682
0.5625 Remote Similarity NPC184819
0.561 Remote Similarity NPC152684
0.561 Remote Similarity NPC24733
0.561 Remote Similarity NPC75810
0.561 Remote Similarity NPC34811
0.561 Remote Similarity NPC147513

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472828 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
0.6727 Remote Similarity NPD874 Approved
0.6727 Remote Similarity NPD872 Approved
0.6557 Remote Similarity NPD628 Phase 3
0.6557 Remote Similarity NPD627 Approved
0.6557 Remote Similarity NPD626 Phase 3
0.6557 Remote Similarity NPD625 Approved
0.6379 Remote Similarity NPD4834 Discontinued
0.623 Remote Similarity NPD3727 Discontinued
0.6071 Remote Similarity NPD873 Approved
0.6071 Remote Similarity NPD871 Approved
0.6053 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6034 Remote Similarity NPD5379 Clinical (unspecified phase)
0.6 Remote Similarity NPD5793 Discontinued
0.5902 Remote Similarity NPD3721 Approved
0.5902 Remote Similarity NPD3722 Approved
0.5714 Remote Similarity NPD718 Approved
0.5714 Remote Similarity NPD390 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3586299
ZINC  

Physicochemical Properties

Molecular Weight:  231.20
ALogP:  -0.1352
MLogP:  3.11
XLogP:  5.582
# Rotatable Bonds:  3
Polar Surface Area:  4.36
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  17

Download Data

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Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs