Natural Product: NPC33928

Natural Product ID:  NPC33928
Common Name:   Hexane-3,4-Dione
IUPAC Name:   hexane-3,4-dione
Synonyms:   Hexane 3,4-Dione
Molecular Formula:   C6H10O2
Standard InCHIKey:  KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
Canonical SMILES:  CCC(=O)C(=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
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
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki > 100000 nM 21733699
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki > 100000 nM 21733699
NPT2610 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus Ki > 100000 nM 21733699
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Ki > 100000 nM 21733699
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki > 100000 nM 21733699
NPT2 Others Unspecified Potency 57315.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 253.8 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 50639 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 71529.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 63750.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 101 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 45527.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28476.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12831.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 56817.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22817.7 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 NPC33928 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 NPC30338
0.9524 High Similarity NPC32603
0.9524 High Similarity NPC222945
0.9091 High Similarity NPC185768
0.9048 High Similarity NPC141986
0.875 High Similarity NPC79591
0.8571 High Similarity NPC147212
0.8333 Intermediate Similarity NPC66624
0.8095 Intermediate Similarity NPC211453
0.8095 Intermediate Similarity NPC171188
0.7692 Intermediate Similarity NPC100997
0.76 Intermediate Similarity NPC129976
0.76 Intermediate Similarity NPC227197
0.76 Intermediate Similarity NPC307594
0.75 Intermediate Similarity NPC168982
0.75 Intermediate Similarity NPC254524
0.7407 Intermediate Similarity NPC295442
0.72 Intermediate Similarity NPC91093
0.7143 Intermediate Similarity NPC222997
0.7143 Intermediate Similarity NPC221192
0.7143 Intermediate Similarity NPC153439
0.7143 Intermediate Similarity NPC42403
0.7143 Intermediate Similarity NPC4962
0.7143 Intermediate Similarity NPC196434
0.7143 Intermediate Similarity NPC79887
0.7143 Intermediate Similarity NPC29561
0.7083 Intermediate Similarity NPC83723
0.6897 Remote Similarity NPC321646
0.6786 Remote Similarity NPC198118
0.6786 Remote Similarity NPC38859
0.6774 Remote Similarity NPC248190
0.6667 Remote Similarity NPC76608
0.6667 Remote Similarity NPC16578
0.6667 Remote Similarity NPC200333
0.6667 Remote Similarity NPC268596
0.6667 Remote Similarity NPC149101
0.6667 Remote Similarity NPC59581
0.6667 Remote Similarity NPC225318
0.6667 Remote Similarity NPC228727
0.6562 Remote Similarity NPC121215
0.6552 Remote Similarity NPC158107
0.6552 Remote Similarity NPC248139
0.6538 Remote Similarity NPC164646
0.6452 Remote Similarity NPC94196
0.64 Remote Similarity NPC37479
0.6364 Remote Similarity NPC301919
0.6333 Remote Similarity NPC302611
0.6296 Remote Similarity NPC28246
0.625 Remote Similarity NPC127142
0.625 Remote Similarity NPC7814
0.6207 Remote Similarity NPC32279
0.6176 Remote Similarity NPC109026
0.6154 Remote Similarity NPC203105
0.6154 Remote Similarity NPC8187
0.6071 Remote Similarity NPC149209
0.6 Remote Similarity NPC174368
0.6 Remote Similarity NPC292641
0.6 Remote Similarity NPC270334
0.5938 Remote Similarity NPC175342
0.5862 Remote Similarity NPC143211
0.5833 Remote Similarity NPC141634
0.5806 Remote Similarity NPC5934
0.5806 Remote Similarity NPC320981
0.5758 Remote Similarity NPC307027
0.5758 Remote Similarity NPC57499
0.5758 Remote Similarity NPC154396
0.5714 Remote Similarity NPC41485
0.5714 Remote Similarity NPC220061
0.5714 Remote Similarity NPC289974
0.5714 Remote Similarity NPC304927
0.5714 Remote Similarity NPC32280
0.5667 Remote Similarity NPC287782
0.5625 Remote Similarity NPC261991
0.5625 Remote Similarity NPC262505
0.5625 Remote Similarity NPC254713
0.5625 Remote Similarity NPC280532
0.5625 Remote Similarity NPC179831
0.5625 Remote Similarity NPC12904
0.5625 Remote Similarity NPC49151

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC33928 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
0.6552 Remote Similarity NPD62 Approved
0.6429 Remote Similarity NPD106 Approved
0.64 Remote Similarity NPD8616 Clinical (unspecified phase)
0.64 Remote Similarity NPD8615 Phase 2
0.625 Remote Similarity NPD8857 Approved
0.5862 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8200 Phase 2
0.5806 Remote Similarity NPD8856 Phase 2
0.5806 Remote Similarity NPD8590 Approved
0.5769 Remote Similarity NPD8190 Phase 2

Structure

External Identifiers

PubChem CID   62539
ChEMBL   CHEMBL1812853
ZINC  

Physicochemical Properties

Molecular Weight:  114.07
ALogP:  -0.3554
MLogP:  1.9
XLogP:  0.342
# 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