Natural Product: NPC475272

Natural Product ID:  NPC475272
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  PFDINSDEWOBSRZ-HFVXDEDMSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-10-7-8-16-11(2)5-6-12(14(16)13(10)16)15(3,4)17-9-18/h10-14H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,16-/m0/s1
Canonical SMILES:  S=C=NC([C@H]1CC[C@@H]([C@]23[C@H]1[C@H]2[C@@H](C)CC3)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
NPO33096 stylissa sp. Species Axinellidae Eukaryota Okinawan PMID[15165146]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 57800 nM 10.1016/j.cropro.2010.11.022

  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 NPC475272 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 NPC472829
0.7193 Intermediate Similarity NPC472828
0.7097 Intermediate Similarity NPC477739
0.7049 Intermediate Similarity NPC152211
0.7049 Intermediate Similarity NPC28755
0.6852 Remote Similarity NPC181141
0.6719 Remote Similarity NPC477740
0.6719 Remote Similarity NPC475755
0.6667 Remote Similarity NPC311809
0.6508 Remote Similarity NPC21781
0.6418 Remote Similarity NPC474456
0.6418 Remote Similarity NPC37792
0.6232 Remote Similarity NPC271640
0.623 Remote Similarity NPC476676
0.6212 Remote Similarity NPC145715
0.6143 Remote Similarity NPC124384
0.6143 Remote Similarity NPC184919
0.6143 Remote Similarity NPC245223
0.6119 Remote Similarity NPC473959
0.6119 Remote Similarity NPC53276
0.6029 Remote Similarity NPC469970
0.597 Remote Similarity NPC474435
0.597 Remote Similarity NPC474027
0.5902 Remote Similarity NPC212905
0.5833 Remote Similarity NPC201713
0.5758 Remote Similarity NPC472827
0.5652 Remote Similarity NPC476682
0.5616 Remote Similarity NPC473442
0.5616 Remote Similarity NPC120167

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475272 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
0.6032 Remote Similarity NPD628 Phase 3
0.6032 Remote Similarity NPD627 Approved
0.6032 Remote Similarity NPD625 Approved
0.6032 Remote Similarity NPD626 Phase 3
0.5849 Remote Similarity NPD636 Phase 3
0.5849 Remote Similarity NPD635 Phase 3
0.5833 Remote Similarity NPD4834 Discontinued
0.5789 Remote Similarity NPD873 Approved
0.5789 Remote Similarity NPD871 Approved

Structure

External Identifiers

PubChem CID   11334543
ChEMBL   CHEMBL502488
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  1.0167
MLogP:  3
XLogP:  6.999
# Rotatable Bonds:  6
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