Natural Product: NPC477524

Natural Product ID:  NPC477524
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H40Cl3NO4
Standard InCHIKey:  JBEYLLUXESVNSE-QOZDHKFNSA-N
Standard InCHI:  InChI=1S/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/m0/s1
Canonical SMILES:  COC[C@H](N(C(=O)CC/C=C/CCCCC(CCCCCC(Cl)Cl)Cl)C)COC(=O)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
NPO4779 Moorea bouillonii Species Oscillatoriaceae Bacteria PMID[26149623]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1287 Individual Protein Cannabinoid CB2 receptor Homo sapiens Ki = 860 nM 26149623
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Ki = 410 nM 26149623
NPT2 Others Unspecified Ratio Ki = 2 26149623

  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 NPC477524 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
0.9867 High Similarity NPC477523
0.7722 Intermediate Similarity NPC97614
0.6809 Remote Similarity NPC81195
0.6737 Remote Similarity NPC53240
0.6535 Remote Similarity NPC233932
0.6437 Remote Similarity NPC470994
0.6222 Remote Similarity NPC325936
0.6154 Remote Similarity NPC188785
0.5978 Remote Similarity NPC474833
0.5833 Remote Similarity NPC178758
0.5833 Remote Similarity NPC196102
0.5824 Remote Similarity NPC281154
0.5795 Remote Similarity NPC45060
0.5795 Remote Similarity NPC280065
0.5765 Remote Similarity NPC206660
0.5758 Remote Similarity NPC324506
0.5729 Remote Similarity NPC474312
0.5714 Remote Similarity NPC252684
0.5682 Remote Similarity NPC249713
0.5682 Remote Similarity NPC474812
0.5664 Remote Similarity NPC476875
0.5649 Remote Similarity NPC469426
0.5649 Remote Similarity NPC469427

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477524 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
0.6 Remote Similarity NPD1452 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3597331
ZINC  

Physicochemical Properties

Molecular Weight:  499.20
ALogP:  -0.0894
MLogP:  3.11
XLogP:  6.217
# Rotatable Bonds:  27
Polar Surface Area:  55.84
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  31

Download Data

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Similar NPs/Drugs