Natural Product: NPC158107

Natural Product ID:  NPC158107
Common Name:   Cyclooctanone
IUPAC Name:   cyclooctanone
Synonyms:   Cyclooctanone
Molecular Formula:   C8H14O
Standard InCHIKey:  IIRFCWANHMSDCG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
Canonical SMILES:  O=C1CCCCCCC1
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
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TCMID*
NPO25665 Lygodii spora NA NA NA TCMSP*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus IC50 = 72000 nM 7205880

  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 NPC158107 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
0.8929 High Similarity NPC38859
0.8929 High Similarity NPC198118
0.8621 High Similarity NPC29561
0.8621 High Similarity NPC153439
0.8621 High Similarity NPC196434
0.8621 High Similarity NPC222997
0.8621 High Similarity NPC79887
0.8621 High Similarity NPC221192
0.8621 High Similarity NPC4962
0.8621 High Similarity NPC42403
0.8333 Intermediate Similarity NPC168982
0.8276 Intermediate Similarity NPC295442
0.8065 Intermediate Similarity NPC268596
0.8065 Intermediate Similarity NPC225318
0.8065 Intermediate Similarity NPC76608
0.8065 Intermediate Similarity NPC16578
0.8065 Intermediate Similarity NPC149101
0.7857 Intermediate Similarity NPC66624
0.7586 Intermediate Similarity NPC79591
0.7241 Intermediate Similarity NPC129976
0.7143 Intermediate Similarity NPC301919
0.697 Remote Similarity NPC49151
0.697 Remote Similarity NPC262505
0.697 Remote Similarity NPC254713
0.697 Remote Similarity NPC261991
0.697 Remote Similarity NPC179831
0.6897 Remote Similarity NPC30338
0.6786 Remote Similarity NPC32603
0.6757 Remote Similarity NPC223315
0.6579 Remote Similarity NPC141634
0.6571 Remote Similarity NPC49615
0.6562 Remote Similarity NPC32279
0.6552 Remote Similarity NPC33928
0.6552 Remote Similarity NPC254524
0.6429 Remote Similarity NPC141986
0.641 Remote Similarity NPC135077
0.641 Remote Similarity NPC215118
0.641 Remote Similarity NPC45270
0.641 Remote Similarity NPC59570
0.6389 Remote Similarity NPC156630
0.625 Remote Similarity NPC100997
0.6207 Remote Similarity NPC222945
0.6176 Remote Similarity NPC321646
0.6098 Remote Similarity NPC473674
0.6098 Remote Similarity NPC18397
0.6071 Remote Similarity NPC147212
0.6053 Remote Similarity NPC220061
0.6053 Remote Similarity NPC69245
0.6 Remote Similarity NPC185768
0.5952 Remote Similarity NPC171783
0.5952 Remote Similarity NPC74845
0.5952 Remote Similarity NPC76051
0.5938 Remote Similarity NPC59581
0.5897 Remote Similarity NPC54980
0.5897 Remote Similarity NPC201622
0.5897 Remote Similarity NPC22903
0.5897 Remote Similarity NPC268826
0.5897 Remote Similarity NPC305660
0.5814 Remote Similarity NPC469781
0.575 Remote Similarity NPC14227
0.575 Remote Similarity NPC279026
0.575 Remote Similarity NPC113928
0.575 Remote Similarity NPC183424
0.575 Remote Similarity NPC294085
0.575 Remote Similarity NPC154186
0.575 Remote Similarity NPC201844
0.575 Remote Similarity NPC301696
0.575 Remote Similarity NPC223249
0.575 Remote Similarity NPC118968
0.575 Remote Similarity NPC219536
0.575 Remote Similarity NPC31551
0.575 Remote Similarity NPC214610
0.575 Remote Similarity NPC301585
0.575 Remote Similarity NPC261080
0.5714 Remote Similarity NPC211453
0.5676 Remote Similarity NPC248190
0.5625 Remote Similarity NPC307594
0.5625 Remote Similarity NPC227197
0.561 Remote Similarity NPC28598
0.561 Remote Similarity NPC250028
0.561 Remote Similarity NPC165533
0.561 Remote Similarity NPC40597
0.561 Remote Similarity NPC48930
0.561 Remote Similarity NPC161097
0.561 Remote Similarity NPC149299
0.561 Remote Similarity NPC12156
0.561 Remote Similarity NPC256163

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC158107 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
0.5897 Remote Similarity NPD3206 Approved
0.575 Remote Similarity NPD9655 Approved
0.575 Remote Similarity NPD633 Phase 3
0.575 Remote Similarity NPD9448 Phase 2

Structure

External Identifiers

PubChem CID   10403
ChEMBL   CHEMBL18737
ZINC  

Physicochemical Properties

Molecular Weight:  126.10
ALogP:  -1.6342
MLogP:  2.23
XLogP:  2.058
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

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Biological Activities  
Similar NPs/Drugs