Natural Product: NPC477523

Natural Product ID:  NPC477523
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H41Cl2NO4
Standard InCHIKey:  VFUSKSIAISUKGN-DUNCQPMOSA-N
Standard InCHI:  InChI=1S/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/m0/s1
Canonical SMILES:  ClCCCCCCC(CCCC/C=C/CCC(=O)N([C@H](COC(=O)C)COC)C)Cl
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 = 1030 nM 26149623
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Ki = 590 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 NPC477523 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 NPC477524
0.7821 Intermediate Similarity NPC97614
0.6882 Remote Similarity NPC81195
0.6809 Remote Similarity NPC53240
0.66 Remote Similarity NPC233932
0.6512 Remote Similarity NPC470994
0.6292 Remote Similarity NPC325936
0.6214 Remote Similarity NPC188785
0.6044 Remote Similarity NPC474833
0.5895 Remote Similarity NPC196102
0.5895 Remote Similarity NPC178758
0.5889 Remote Similarity NPC281154
0.5862 Remote Similarity NPC45060
0.5862 Remote Similarity NPC280065
0.5833 Remote Similarity NPC206660
0.5816 Remote Similarity NPC324506
0.5789 Remote Similarity NPC474312
0.5783 Remote Similarity NPC252684
0.5747 Remote Similarity NPC249713
0.5747 Remote Similarity NPC474812
0.5714 Remote Similarity NPC476875
0.5644 Remote Similarity NPC47230
0.5644 Remote Similarity NPC17143
0.5638 Remote Similarity NPC471768
0.5632 Remote Similarity NPC10716

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477523 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
0.6067 Remote Similarity NPD1452 Discontinued
0.5625 Remote Similarity NPD4281 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3597330
ZINC  

Physicochemical Properties

Molecular Weight:  465.24
ALogP:  -0.5331
MLogP:  3.22
XLogP:  5.799
# Rotatable Bonds:  26
Polar Surface Area:  55.84
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  30

Download Data

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Similar NPs/Drugs