Natural Product: NPC472829

Natural Product ID:  NPC472829
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  DAZOUEIRWBZBJQ-XOUADPBQSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)17-11-18/h12-13H,4-10H2,1-3H3/t12-,13-,15-,16+/m1/s1
Canonical SMILES:  S=C=N[C@@]12CCC[C@](C1)(C)CC[C@@H]1[C@H]2CC1(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
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 > 10000 nM 11985471
NPT6 Organism Plasmodium falciparum Plasmodium falciparum GI < 50 % 22037378

  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 NPC472829 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
0.7593 Intermediate Similarity NPC475272
0.7119 Intermediate Similarity NPC152211
0.7119 Intermediate Similarity NPC28755
0.6774 Remote Similarity NPC475755
0.6721 Remote Similarity NPC311809
0.625 Remote Similarity NPC145715
0.6212 Remote Similarity NPC37792
0.6212 Remote Similarity NPC474456
0.6176 Remote Similarity NPC184919
0.6154 Remote Similarity NPC473959
0.6094 Remote Similarity NPC477739
0.6 Remote Similarity NPC474027
0.6 Remote Similarity NPC181141
0.6 Remote Similarity NPC474435
0.5932 Remote Similarity NPC212905
0.5909 Remote Similarity NPC476682
0.5833 Remote Similarity NPC472828
0.5758 Remote Similarity NPC477740

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472829 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
0.6531 Remote Similarity NPD636 Phase 3
0.6531 Remote Similarity NPD635 Phase 3
0.6415 Remote Similarity NPD873 Approved
0.6415 Remote Similarity NPD871 Approved
0.5849 Remote Similarity NPD347 Approved
0.5849 Remote Similarity NPD346 Approved
0.5614 Remote Similarity NPD874 Approved
0.5614 Remote Similarity NPD872 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3586300
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  1.8158
MLogP:  3
XLogP:  6.736
# Rotatable Bonds:  4
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  18

Download Data

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Biological Activities  
Similar NPs/Drugs