Natural Product: NPC295442

Natural Product ID:  NPC295442
Common Name:   3-Octanone
IUPAC Name:   octan-3-one
Synonyms:  
Molecular Formula:   C8H16O
Standard InCHIKey:  RHLVCLIPMVJYKS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
Canonical SMILES:  CCCCCC(=O)CC
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
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO28450 Phyllanthus emblica Species Phyllanthaceae Eukaryota TM-MC*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota TM-MC*
NPO1880 Schizonepeta tenuisfolia Species Lamiaceae Eukaryota TM-MC*
NPO5681 Acorus gramineus Species Acoraceae Eukaryota TCMID*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota TCMID*
NPO3791 Lentinula edodes Species Omphalotaceae Eukaryota TCMID*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO21910 Folium callicarpae nudiflorae NA NA NA TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21970810]
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota HerDing*
NPO3392 Agastache rugosus Species Lamiaceae Eukaryota TCMID*
NPO23814 Elsholtzia splendens Species Lamiaceae Eukaryota HerDing*
NPO23814 Elsholtzia splendens Species Lamiaceae Eukaryota TCMID*
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota TCM_Taiwan*
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota TCMID*
NPO30171 Lentinus edodes Species Lentinaceae Eukaryota TCM_Taiwan*
NPO30171 Lentinus edodes Species Lentinaceae Eukaryota HerDing*
NPO3392 Agastache rugosus Species Lamiaceae Eukaryota HerDing*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota TCM_Taiwan*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota HerDing*
NPO29414 Schizonepetae herba NA NA NA TCMSP*
NPO29640 Schizonepetae spica NA NA NA TCMSP*
NPO6232.31 Streptomyces griseus griseus Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota TM-MC*
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota TM-MC*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 3.1 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 5.2 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 0 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 5.1 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 0 % 14969531
NPT2 Others Unspecified Potency 24633.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61877.3 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 35085.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 49.2 nM PubChem BioAssay data set

  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 NPC295442 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
0.963 High Similarity NPC221192
0.963 High Similarity NPC153439
0.963 High Similarity NPC196434
0.963 High Similarity NPC222997
0.963 High Similarity NPC4962
0.963 High Similarity NPC42403
0.963 High Similarity NPC29561
0.963 High Similarity NPC79887
0.9286 High Similarity NPC168982
0.9259 High Similarity NPC198118
0.9259 High Similarity NPC38859
0.8966 High Similarity NPC16578
0.8966 High Similarity NPC76608
0.8966 High Similarity NPC268596
0.8966 High Similarity NPC149101
0.8966 High Similarity NPC225318
0.8846 High Similarity NPC66624
0.8519 High Similarity NPC79591
0.8276 Intermediate Similarity NPC158107
0.7879 Intermediate Similarity NPC301919
0.7778 Intermediate Similarity NPC30338
0.7742 Intermediate Similarity NPC262505
0.7742 Intermediate Similarity NPC254713
0.7742 Intermediate Similarity NPC261991
0.7742 Intermediate Similarity NPC49151
0.7742 Intermediate Similarity NPC179831
0.7692 Intermediate Similarity NPC32603
0.75 Intermediate Similarity NPC129976
0.7429 Intermediate Similarity NPC223315
0.7419 Intermediate Similarity NPC321646
0.7407 Intermediate Similarity NPC33928
0.7308 Intermediate Similarity NPC141986
0.7273 Intermediate Similarity NPC49615
0.7222 Intermediate Similarity NPC141634
0.7037 Intermediate Similarity NPC222945
0.7027 Intermediate Similarity NPC215118
0.7027 Intermediate Similarity NPC45270
0.7027 Intermediate Similarity NPC135077
0.7027 Intermediate Similarity NPC59570
0.7 Intermediate Similarity NPC100997
0.6923 Remote Similarity NPC147212
0.6786 Remote Similarity NPC185768
0.6786 Remote Similarity NPC254524
0.6774 Remote Similarity NPC32279
0.6667 Remote Similarity NPC59581
0.6667 Remote Similarity NPC69245
0.6667 Remote Similarity NPC18397
0.6667 Remote Similarity NPC220061
0.6571 Remote Similarity NPC156630
0.6571 Remote Similarity NPC218357
0.6538 Remote Similarity NPC211453
0.65 Remote Similarity NPC76051
0.65 Remote Similarity NPC74845
0.6486 Remote Similarity NPC201622
0.6486 Remote Similarity NPC305660
0.6486 Remote Similarity NPC22903
0.6486 Remote Similarity NPC54980
0.6341 Remote Similarity NPC469781
0.6333 Remote Similarity NPC227197
0.6333 Remote Similarity NPC307594
0.6316 Remote Similarity NPC261080
0.6316 Remote Similarity NPC279026
0.6316 Remote Similarity NPC301585
0.6316 Remote Similarity NPC301696
0.6316 Remote Similarity NPC14227
0.6316 Remote Similarity NPC31551
0.6316 Remote Similarity NPC113928
0.6316 Remote Similarity NPC154186
0.6316 Remote Similarity NPC219536
0.6316 Remote Similarity NPC201844
0.6286 Remote Similarity NPC248190
0.625 Remote Similarity NPC473674
0.6154 Remote Similarity NPC250028
0.6154 Remote Similarity NPC256163
0.6154 Remote Similarity NPC161097
0.6154 Remote Similarity NPC12156
0.6154 Remote Similarity NPC149299
0.6154 Remote Similarity NPC28598
0.6154 Remote Similarity NPC40597
0.6111 Remote Similarity NPC121215
0.6098 Remote Similarity NPC317128
0.6098 Remote Similarity NPC171783
0.6053 Remote Similarity NPC92863
0.6053 Remote Similarity NPC155880
0.6047 Remote Similarity NPC285814
0.6047 Remote Similarity NPC83187
0.6047 Remote Similarity NPC131981
0.6047 Remote Similarity NPC173996
0.6047 Remote Similarity NPC98246
0.6047 Remote Similarity NPC40249
0.6 Remote Similarity NPC171736
0.6 Remote Similarity NPC196924
0.6 Remote Similarity NPC164646
0.6 Remote Similarity NPC216630
0.6 Remote Similarity NPC209970
0.6 Remote Similarity NPC163746
0.6 Remote Similarity NPC141914
0.6 Remote Similarity NPC91093
0.6 Remote Similarity NPC103286
0.6 Remote Similarity NPC307783
0.6 Remote Similarity NPC53541
0.6 Remote Similarity NPC474361
0.6 Remote Similarity NPC149184
0.5952 Remote Similarity NPC287231
0.5952 Remote Similarity NPC47363
0.5946 Remote Similarity NPC80396
0.5946 Remote Similarity NPC154642
0.5926 Remote Similarity NPC171188
0.5909 Remote Similarity NPC294440
0.5897 Remote Similarity NPC118968
0.5897 Remote Similarity NPC80234
0.5897 Remote Similarity NPC294085
0.5897 Remote Similarity NPC214610
0.5897 Remote Similarity NPC183424
0.5897 Remote Similarity NPC223249
0.5862 Remote Similarity NPC83723
0.5854 Remote Similarity NPC129972
0.5854 Remote Similarity NPC203531
0.5854 Remote Similarity NPC236579
0.5854 Remote Similarity NPC71317
0.5854 Remote Similarity NPC301528
0.5854 Remote Similarity NPC67462
0.5833 Remote Similarity NPC57499
0.5814 Remote Similarity NPC63182
0.5814 Remote Similarity NPC52700
0.5814 Remote Similarity NPC105329
0.5814 Remote Similarity NPC145045
0.5789 Remote Similarity NPC109026
0.5778 Remote Similarity NPC145311
0.5778 Remote Similarity NPC293343
0.5778 Remote Similarity NPC247786
0.5778 Remote Similarity NPC258672
0.5769 Remote Similarity NPC273385
0.5769 Remote Similarity NPC64370
0.5769 Remote Similarity NPC136996
0.5769 Remote Similarity NPC302327
0.5769 Remote Similarity NPC82648
0.5769 Remote Similarity NPC278711
0.5769 Remote Similarity NPC227986
0.575 Remote Similarity NPC165533
0.575 Remote Similarity NPC48930
0.5714 Remote Similarity NPC19305
0.5714 Remote Similarity NPC255837
0.5682 Remote Similarity NPC326957
0.5682 Remote Similarity NPC4079
0.5682 Remote Similarity NPC100380
0.5682 Remote Similarity NPC324004
0.5682 Remote Similarity NPC236355
0.5682 Remote Similarity NPC328497
0.5682 Remote Similarity NPC14917
0.5652 Remote Similarity NPC474391
0.5652 Remote Similarity NPC116906
0.5641 Remote Similarity NPC268826
0.5641 Remote Similarity NPC73245
0.561 Remote Similarity NPC325452
0.561 Remote Similarity NPC248763

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC295442 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
0.6486 Remote Similarity NPD3206 Approved
0.6316 Remote Similarity NPD633 Phase 3
0.6316 Remote Similarity NPD9448 Phase 2
0.6047 Remote Similarity NPD345 Approved
0.6047 Remote Similarity NPD343 Approved
0.6047 Remote Similarity NPD344 Approved
0.6 Remote Similarity NPD2270 Approved
0.5952 Remote Similarity NPD2699 Approved
0.5897 Remote Similarity NPD9655 Approved
0.5854 Remote Similarity NPD387 Clinical (unspecified phase)
0.5789 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5676 Remote Similarity NPD9447 Approved

Structure

External Identifiers

PubChem CID   246728
ChEMBL   CHEMBL2269087
ZINC  

Physicochemical Properties

Molecular Weight:  128.12
ALogP:  -0.9556
MLogP:  2.23
XLogP:  2.398
# Rotatable Bonds:  7
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs