Natural Product: NPC221192

Natural Product ID:  NPC221192
Common Name:   Octan-2-One
IUPAC Name:   octan-2-one
Synonyms:   Octan-2-one
Molecular Formula:   C8H16O
Standard InCHIKey:  ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
Canonical SMILES:  CCCCCCC(=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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCMSP*
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO28985 Radix bupleuri Species Lymnaeidae Eukaryota TCMSP*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*

  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 = 664000 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 NPC221192 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
1.0 High Similarity NPC29561
1.0 High Similarity NPC196434
1.0 High Similarity NPC79887
1.0 High Similarity NPC4962
1.0 High Similarity NPC222997
1.0 High Similarity NPC42403
1.0 High Similarity NPC153439
0.9643 High Similarity NPC168982
0.963 High Similarity NPC295442
0.963 High Similarity NPC38859
0.963 High Similarity NPC198118
0.931 High Similarity NPC225318
0.931 High Similarity NPC149101
0.931 High Similarity NPC268596
0.931 High Similarity NPC16578
0.931 High Similarity NPC76608
0.8621 High Similarity NPC158107
0.8519 High Similarity NPC66624
0.8214 Intermediate Similarity NPC79591
0.8182 Intermediate Similarity NPC301919
0.8065 Intermediate Similarity NPC179831
0.8065 Intermediate Similarity NPC254713
0.8065 Intermediate Similarity NPC49151
0.8065 Intermediate Similarity NPC261991
0.8065 Intermediate Similarity NPC262505
0.7714 Intermediate Similarity NPC223315
0.7576 Intermediate Similarity NPC49615
0.75 Intermediate Similarity NPC141634
0.75 Intermediate Similarity NPC30338
0.7407 Intermediate Similarity NPC32603
0.7297 Intermediate Similarity NPC45270
0.7297 Intermediate Similarity NPC59570
0.7297 Intermediate Similarity NPC135077
0.7297 Intermediate Similarity NPC215118
0.7241 Intermediate Similarity NPC129976
0.7188 Intermediate Similarity NPC321646
0.7143 Intermediate Similarity NPC33928
0.7097 Intermediate Similarity NPC32279
0.7037 Intermediate Similarity NPC141986
0.6944 Remote Similarity NPC69245
0.6923 Remote Similarity NPC18397
0.6857 Remote Similarity NPC156630
0.6786 Remote Similarity NPC222945
0.6774 Remote Similarity NPC100997
0.6757 Remote Similarity NPC54980
0.6757 Remote Similarity NPC305660
0.6757 Remote Similarity NPC201622
0.6757 Remote Similarity NPC22903
0.675 Remote Similarity NPC74845
0.675 Remote Similarity NPC76051
0.6667 Remote Similarity NPC147212
0.6585 Remote Similarity NPC469781
0.6579 Remote Similarity NPC201844
0.6579 Remote Similarity NPC219536
0.6579 Remote Similarity NPC301696
0.6579 Remote Similarity NPC261080
0.6579 Remote Similarity NPC301585
0.6579 Remote Similarity NPC279026
0.6579 Remote Similarity NPC113928
0.6579 Remote Similarity NPC154186
0.6579 Remote Similarity NPC31551
0.6579 Remote Similarity NPC14227
0.6552 Remote Similarity NPC185768
0.6552 Remote Similarity NPC254524
0.65 Remote Similarity NPC473674
0.6486 Remote Similarity NPC220061
0.6452 Remote Similarity NPC59581
0.641 Remote Similarity NPC28598
0.641 Remote Similarity NPC40597
0.641 Remote Similarity NPC161097
0.641 Remote Similarity NPC256163
0.641 Remote Similarity NPC149299
0.641 Remote Similarity NPC250028
0.641 Remote Similarity NPC12156
0.6389 Remote Similarity NPC218357
0.6341 Remote Similarity NPC317128
0.6341 Remote Similarity NPC171783
0.6296 Remote Similarity NPC211453
0.6279 Remote Similarity NPC285814
0.6279 Remote Similarity NPC98246
0.6279 Remote Similarity NPC173996
0.6279 Remote Similarity NPC83187
0.6279 Remote Similarity NPC131981
0.6279 Remote Similarity NPC40249
0.625 Remote Similarity NPC209970
0.625 Remote Similarity NPC141914
0.625 Remote Similarity NPC149184
0.625 Remote Similarity NPC216630
0.625 Remote Similarity NPC196924
0.625 Remote Similarity NPC171736
0.625 Remote Similarity NPC53541
0.625 Remote Similarity NPC307783
0.619 Remote Similarity NPC47363
0.619 Remote Similarity NPC287231
0.6154 Remote Similarity NPC80234
0.6154 Remote Similarity NPC223249
0.6154 Remote Similarity NPC294085
0.6154 Remote Similarity NPC118968
0.6154 Remote Similarity NPC183424
0.6154 Remote Similarity NPC214610
0.6136 Remote Similarity NPC294440
0.6129 Remote Similarity NPC307594
0.6129 Remote Similarity NPC227197
0.6111 Remote Similarity NPC248190
0.6098 Remote Similarity NPC203531
0.6098 Remote Similarity NPC67462
0.6098 Remote Similarity NPC236579
0.6047 Remote Similarity NPC52700
0.6047 Remote Similarity NPC145045
0.6047 Remote Similarity NPC105329
0.6047 Remote Similarity NPC63182
0.6 Remote Similarity NPC165533
0.6 Remote Similarity NPC48930
0.6 Remote Similarity NPC145311
0.6 Remote Similarity NPC247786
0.6 Remote Similarity NPC258672
0.6 Remote Similarity NPC293343
0.5952 Remote Similarity NPC19305
0.5952 Remote Similarity NPC255837
0.5946 Remote Similarity NPC121215
0.5909 Remote Similarity NPC326957
0.5909 Remote Similarity NPC328497
0.5909 Remote Similarity NPC324004
0.5897 Remote Similarity NPC92863
0.5897 Remote Similarity NPC155880
0.5897 Remote Similarity NPC268826
0.587 Remote Similarity NPC474391
0.587 Remote Similarity NPC116906
0.5854 Remote Similarity NPC163746
0.5854 Remote Similarity NPC103286
0.5854 Remote Similarity NPC474361
0.5814 Remote Similarity NPC8219
0.5814 Remote Similarity NPC55023
0.5814 Remote Similarity NPC273545
0.5806 Remote Similarity NPC164646
0.5806 Remote Similarity NPC91093
0.5789 Remote Similarity NPC155263
0.5789 Remote Similarity NPC80396
0.5789 Remote Similarity NPC154642
0.5778 Remote Similarity NPC106872
0.5778 Remote Similarity NPC20017
0.5778 Remote Similarity NPC13105
0.5778 Remote Similarity NPC131770
0.5778 Remote Similarity NPC200618
0.5745 Remote Similarity NPC274182
0.5745 Remote Similarity NPC236623
0.5745 Remote Similarity NPC477458
0.5714 Remote Similarity NPC289686
0.5714 Remote Similarity NPC71317
0.5714 Remote Similarity NPC129972
0.5714 Remote Similarity NPC301528
0.5714 Remote Similarity NPC171188
0.5682 Remote Similarity NPC12438
0.5682 Remote Similarity NPC30195
0.5682 Remote Similarity NPC239754
0.5682 Remote Similarity NPC314679
0.5676 Remote Similarity NPC57499
0.5667 Remote Similarity NPC83723
0.5652 Remote Similarity NPC304162
0.5641 Remote Similarity NPC109026
0.5625 Remote Similarity NPC471607

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC221192 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
0.6757 Remote Similarity NPD3206 Approved
0.6579 Remote Similarity NPD633 Phase 3
0.6579 Remote Similarity NPD9448 Phase 2
0.6279 Remote Similarity NPD343 Approved
0.6279 Remote Similarity NPD345 Approved
0.6279 Remote Similarity NPD344 Approved
0.625 Remote Similarity NPD2270 Approved
0.619 Remote Similarity NPD2699 Approved
0.6154 Remote Similarity NPD9655 Approved
0.6098 Remote Similarity NPD387 Clinical (unspecified phase)
0.5814 Remote Similarity NPD3199 Clinical (unspecified phase)
0.5682 Remote Similarity NPD634 Phase 3
0.5641 Remote Similarity NPD9449 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   8093
ChEMBL   CHEMBL18549
ZINC  

Physicochemical Properties

Molecular Weight:  128.12
ALogP:  -1.3198
MLogP:  2.23
XLogP:  2.714
# Rotatable Bonds:  7
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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