Natural Product: NPC30338

Natural Product ID:  NPC30338
Common Name:   Hexane-2,3-Dione
IUPAC Name:   hexane-2,3-dione
Synonyms:  
Molecular Formula:   C6H10O2
Standard InCHIKey:  MWVFCEVNXHTDNF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
Canonical SMILES:  CCCC(=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
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]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 8634.9 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 NPC30338 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
0.9545 High Similarity NPC33928
0.9167 High Similarity NPC79591
0.9091 High Similarity NPC32603
0.9091 High Similarity NPC222945
0.875 High Similarity NPC66624
0.8696 High Similarity NPC185768
0.8636 High Similarity NPC141986
0.8182 Intermediate Similarity NPC147212
0.8077 Intermediate Similarity NPC100997
0.8 Intermediate Similarity NPC129976
0.7917 Intermediate Similarity NPC254524
0.7857 Intermediate Similarity NPC168982
0.7778 Intermediate Similarity NPC295442
0.7727 Intermediate Similarity NPC211453
0.7727 Intermediate Similarity NPC171188
0.75 Intermediate Similarity NPC153439
0.75 Intermediate Similarity NPC4962
0.75 Intermediate Similarity NPC196434
0.75 Intermediate Similarity NPC221192
0.75 Intermediate Similarity NPC29561
0.75 Intermediate Similarity NPC222997
0.75 Intermediate Similarity NPC42403
0.75 Intermediate Similarity NPC79887
0.7308 Intermediate Similarity NPC227197
0.7308 Intermediate Similarity NPC307594
0.7143 Intermediate Similarity NPC198118
0.7143 Intermediate Similarity NPC38859
0.7097 Intermediate Similarity NPC248190
0.7037 Intermediate Similarity NPC59581
0.7 Intermediate Similarity NPC268596
0.7 Intermediate Similarity NPC225318
0.7 Intermediate Similarity NPC16578
0.7 Intermediate Similarity NPC76608
0.7 Intermediate Similarity NPC149101
0.6923 Remote Similarity NPC164646
0.6923 Remote Similarity NPC91093
0.6897 Remote Similarity NPC158107
0.6897 Remote Similarity NPC248139
0.6875 Remote Similarity NPC121215
0.68 Remote Similarity NPC83723
0.6667 Remote Similarity NPC301919
0.6667 Remote Similarity NPC321646
0.6562 Remote Similarity NPC7814
0.6562 Remote Similarity NPC127142
0.6552 Remote Similarity NPC32279
0.6471 Remote Similarity NPC109026
0.6452 Remote Similarity NPC228727
0.6364 Remote Similarity NPC200333
0.6333 Remote Similarity NPC174368
0.625 Remote Similarity NPC94196
0.625 Remote Similarity NPC175342
0.6154 Remote Similarity NPC37479
0.6129 Remote Similarity NPC302611
0.6111 Remote Similarity NPC141634
0.6071 Remote Similarity NPC28246
0.6061 Remote Similarity NPC57499
0.6 Remote Similarity NPC220061
0.6 Remote Similarity NPC287782
0.5938 Remote Similarity NPC261991
0.5938 Remote Similarity NPC254713
0.5938 Remote Similarity NPC49151
0.5938 Remote Similarity NPC179831
0.5938 Remote Similarity NPC262505
0.5926 Remote Similarity NPC203105
0.5926 Remote Similarity NPC8187
0.5882 Remote Similarity NPC156630
0.5862 Remote Similarity NPC149209
0.5833 Remote Similarity NPC155880
0.5833 Remote Similarity NPC38930
0.5833 Remote Similarity NPC92863
0.5833 Remote Similarity NPC223315
0.5806 Remote Similarity NPC270334
0.5806 Remote Similarity NPC292641
0.5758 Remote Similarity NPC328710
0.5758 Remote Similarity NPC18224
0.5758 Remote Similarity NPC286695
0.5714 Remote Similarity NPC321699
0.5714 Remote Similarity NPC80396
0.5714 Remote Similarity NPC154642
0.5714 Remote Similarity NPC155263
0.5676 Remote Similarity NPC94368
0.5667 Remote Similarity NPC143211
0.5641 Remote Similarity NPC289686
0.5641 Remote Similarity NPC18397
0.5625 Remote Similarity NPC320981
0.5625 Remote Similarity NPC5934

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC30338 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
0.6897 Remote Similarity NPD62 Approved
0.6562 Remote Similarity NPD8857 Approved
0.6207 Remote Similarity NPD106 Approved
0.6154 Remote Similarity NPD8615 Phase 2
0.6154 Remote Similarity NPD8616 Clinical (unspecified phase)
0.5882 Remote Similarity NPD9447 Approved
0.5667 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8590 Approved
0.5625 Remote Similarity NPD8856 Phase 2
0.56 Remote Similarity NPD8200 Phase 2

Structure

External Identifiers

PubChem CID   19707
ChEMBL   CHEMBL3187497
ZINC  

Physicochemical Properties

Molecular Weight:  114.07
ALogP:  -0.7196
MLogP:  1.9
XLogP:  0.658
# Rotatable Bonds:  5
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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