Natural Product: NPC79591

Natural Product ID:  NPC79591
Common Name:   Heptane-2,3-Dione
IUPAC Name:   heptane-2,3-dione
Synonyms:   Heptane-2,3-Dione
Molecular Formula:   C7H12O2
Standard InCHIKey:  FJPGAMCQJNLTJC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
Canonical SMILES:  CCCCC(=O)C(=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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki > 100000 nM 15828829
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki = 16900 nM 15828829
NPT2610 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus Ki > 100000 nM 15828829
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Ki > 100000 nM 15828829
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki > 100000 nM 15828829

  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 NPC79591 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
0.9583 High Similarity NPC66624
0.9167 High Similarity NPC30338
0.875 High Similarity NPC33928
0.8571 High Similarity NPC168982
0.8519 High Similarity NPC295442
0.8333 Intermediate Similarity NPC222945
0.8333 Intermediate Similarity NPC32603
0.8214 Intermediate Similarity NPC221192
0.8214 Intermediate Similarity NPC196434
0.8214 Intermediate Similarity NPC4962
0.8214 Intermediate Similarity NPC222997
0.8214 Intermediate Similarity NPC153439
0.8214 Intermediate Similarity NPC42403
0.8214 Intermediate Similarity NPC29561
0.8214 Intermediate Similarity NPC79887
0.8077 Intermediate Similarity NPC129976
0.8 Intermediate Similarity NPC185768
0.7917 Intermediate Similarity NPC141986
0.7857 Intermediate Similarity NPC38859
0.7857 Intermediate Similarity NPC198118
0.7667 Intermediate Similarity NPC149101
0.7667 Intermediate Similarity NPC225318
0.7667 Intermediate Similarity NPC16578
0.7667 Intermediate Similarity NPC268596
0.7667 Intermediate Similarity NPC76608
0.7586 Intermediate Similarity NPC158107
0.75 Intermediate Similarity NPC100997
0.75 Intermediate Similarity NPC147212
0.7308 Intermediate Similarity NPC254524
0.7273 Intermediate Similarity NPC301919
0.7241 Intermediate Similarity NPC32279
0.7188 Intermediate Similarity NPC248190
0.7143 Intermediate Similarity NPC59581
0.7083 Intermediate Similarity NPC171188
0.7083 Intermediate Similarity NPC211453
0.697 Remote Similarity NPC121215
0.6786 Remote Similarity NPC307594
0.6786 Remote Similarity NPC227197
0.6774 Remote Similarity NPC321646
0.6667 Remote Similarity NPC141634
0.6571 Remote Similarity NPC109026
0.6571 Remote Similarity NPC220061
0.6562 Remote Similarity NPC179831
0.6562 Remote Similarity NPC261991
0.6562 Remote Similarity NPC254713
0.6562 Remote Similarity NPC262505
0.6562 Remote Similarity NPC49151
0.6471 Remote Similarity NPC156630
0.6452 Remote Similarity NPC248139
0.6429 Remote Similarity NPC91093
0.6429 Remote Similarity NPC164646
0.6389 Remote Similarity NPC223315
0.6364 Remote Similarity NPC175342
0.6296 Remote Similarity NPC83723
0.6286 Remote Similarity NPC155263
0.6176 Remote Similarity NPC57499
0.6176 Remote Similarity NPC49615
0.6176 Remote Similarity NPC7814
0.6176 Remote Similarity NPC127142
0.6154 Remote Similarity NPC18397
0.6154 Remote Similarity NPC289686
0.6061 Remote Similarity NPC228727
0.6053 Remote Similarity NPC45270
0.6053 Remote Similarity NPC135077
0.6053 Remote Similarity NPC59570
0.6053 Remote Similarity NPC215118
0.6 Remote Similarity NPC76051
0.6 Remote Similarity NPC74845
0.6 Remote Similarity NPC218357
0.5946 Remote Similarity NPC305660
0.5946 Remote Similarity NPC54980
0.5946 Remote Similarity NPC201622
0.5946 Remote Similarity NPC22903
0.5938 Remote Similarity NPC174368
0.5882 Remote Similarity NPC94196
0.5882 Remote Similarity NPC328710
0.5882 Remote Similarity NPC18224
0.5854 Remote Similarity NPC469781
0.5833 Remote Similarity NPC154642
0.5833 Remote Similarity NPC200333
0.5833 Remote Similarity NPC80396
0.5833 Remote Similarity NPC134782
0.5789 Remote Similarity NPC201844
0.5789 Remote Similarity NPC113928
0.5789 Remote Similarity NPC154186
0.5789 Remote Similarity NPC261080
0.5789 Remote Similarity NPC279026
0.5789 Remote Similarity NPC219536
0.5789 Remote Similarity NPC80234
0.5789 Remote Similarity NPC14227
0.5789 Remote Similarity NPC94368
0.5789 Remote Similarity NPC31551
0.5789 Remote Similarity NPC301585
0.5789 Remote Similarity NPC301696
0.5758 Remote Similarity NPC302611
0.575 Remote Similarity NPC473674
0.575 Remote Similarity NPC176500
0.5714 Remote Similarity NPC37479
0.5676 Remote Similarity NPC252843
0.5676 Remote Similarity NPC69245
0.5667 Remote Similarity NPC28246
0.5641 Remote Similarity NPC12156
0.5641 Remote Similarity NPC28598
0.5641 Remote Similarity NPC149299
0.5641 Remote Similarity NPC40597
0.5641 Remote Similarity NPC161097
0.5641 Remote Similarity NPC256163
0.5641 Remote Similarity NPC250028
0.5625 Remote Similarity NPC287782
0.561 Remote Similarity NPC292463
0.561 Remote Similarity NPC171783
0.561 Remote Similarity NPC317128

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC79591 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
0.6452 Remote Similarity NPD62 Approved
0.6176 Remote Similarity NPD8857 Approved
0.6111 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6 Remote Similarity NPD9447 Approved
0.5946 Remote Similarity NPD3206 Approved
0.5806 Remote Similarity NPD106 Approved
0.5789 Remote Similarity NPD9448 Phase 2
0.5789 Remote Similarity NPD633 Phase 3
0.5714 Remote Similarity NPD8616 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8615 Phase 2

Structure

External Identifiers

PubChem CID   60983
ChEMBL   CHEMBL364588
ZINC  

Physicochemical Properties

Molecular Weight:  128.08
ALogP:  -1.0076
MLogP:  2.01
XLogP:  1.227
# Rotatable Bonds:  6
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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