Natural Product: NPC5934

Natural Product ID:  NPC5934
Common Name:   Ethyl 2-Oxopropanoate
IUPAC Name:   ethyl 2-oxopropanoate
Synonyms:   2-Oxo-Propionic Acid Ethyl Ester
Molecular Formula:   C5H8O3
Standard InCHIKey:  XXRCUYVCPSWGCC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
Canonical SMILES:  CCOC(=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
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT879 Organism Catharanthus roseus Catharanthus roseus Activity = 70 10.1016/S0960-894X(01)80261-4
NPT879 Organism Catharanthus roseus Catharanthus roseus Activity = 59 10.1016/S0960-894X(01)80261-4

  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 NPC5934 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
0.8214 Intermediate Similarity NPC41485
0.8214 Intermediate Similarity NPC32280
0.7931 Intermediate Similarity NPC127134
0.7931 Intermediate Similarity NPC166804
0.7857 Intermediate Similarity NPC110107
0.7742 Intermediate Similarity NPC232172
0.7667 Intermediate Similarity NPC143211
0.7586 Intermediate Similarity NPC3693
0.75 Intermediate Similarity NPC23508
0.75 Intermediate Similarity NPC203105
0.75 Intermediate Similarity NPC8187
0.7429 Intermediate Similarity NPC103612
0.7429 Intermediate Similarity NPC24967
0.7419 Intermediate Similarity NPC88135
0.7353 Intermediate Similarity NPC140229
0.7333 Intermediate Similarity NPC201132
0.7188 Intermediate Similarity NPC127696
0.7143 Intermediate Similarity NPC325165
0.7097 Intermediate Similarity NPC248233
0.7 Intermediate Similarity NPC28246
0.697 Remote Similarity NPC21374
0.697 Remote Similarity NPC302611
0.697 Remote Similarity NPC265882
0.6944 Remote Similarity NPC233231
0.6875 Remote Similarity NPC317739
0.6875 Remote Similarity NPC281943
0.6774 Remote Similarity NPC211250
0.6774 Remote Similarity NPC286233
0.6765 Remote Similarity NPC12904
0.6765 Remote Similarity NPC281883
0.6667 Remote Similarity NPC292641
0.6667 Remote Similarity NPC270334
0.6571 Remote Similarity NPC322892
0.6571 Remote Similarity NPC41007
0.6571 Remote Similarity NPC168714
0.6571 Remote Similarity NPC217218
0.6571 Remote Similarity NPC286695
0.6571 Remote Similarity NPC108238
0.6571 Remote Similarity NPC178643
0.6571 Remote Similarity NPC35371
0.6486 Remote Similarity NPC321699
0.6486 Remote Similarity NPC5505
0.6452 Remote Similarity NPC35155
0.6429 Remote Similarity NPC37493
0.641 Remote Similarity NPC225963
0.641 Remote Similarity NPC474205
0.6389 Remote Similarity NPC307027
0.6389 Remote Similarity NPC154396
0.6389 Remote Similarity NPC127142
0.6364 Remote Similarity NPC234005
0.6364 Remote Similarity NPC316272
0.6364 Remote Similarity NPC55956
0.6333 Remote Similarity NPC208021
0.6286 Remote Similarity NPC212144
0.6286 Remote Similarity NPC76217
0.6286 Remote Similarity NPC40965
0.6286 Remote Similarity NPC307739
0.6216 Remote Similarity NPC155872
0.6176 Remote Similarity NPC312003
0.6176 Remote Similarity NPC180423
0.6129 Remote Similarity NPC8368
0.6111 Remote Similarity NPC99700
0.6071 Remote Similarity NPC171188
0.6071 Remote Similarity NPC137050
0.6071 Remote Similarity NPC211453
0.6053 Remote Similarity NPC154642
0.6053 Remote Similarity NPC80641
0.6053 Remote Similarity NPC80396
0.6 Remote Similarity NPC316217
0.6 Remote Similarity NPC222792
0.6 Remote Similarity NPC94368
0.6 Remote Similarity NPC222945
0.5952 Remote Similarity NPC144829
0.5946 Remote Similarity NPC286498
0.5946 Remote Similarity NPC63354
0.5897 Remote Similarity NPC14608
0.5897 Remote Similarity NPC109026
0.5882 Remote Similarity NPC231957
0.5862 Remote Similarity NPC147212
0.5806 Remote Similarity NPC33928
0.5806 Remote Similarity NPC2419
0.5806 Remote Similarity NPC185768
0.5789 Remote Similarity NPC86545
0.5789 Remote Similarity NPC301398
0.5789 Remote Similarity NPC289344
0.5789 Remote Similarity NPC196442
0.5789 Remote Similarity NPC168052
0.5789 Remote Similarity NPC250870
0.5789 Remote Similarity NPC191084
0.5789 Remote Similarity NPC223374
0.5758 Remote Similarity NPC230726
0.5758 Remote Similarity NPC149209
0.5758 Remote Similarity NPC314668
0.575 Remote Similarity NPC38930
0.5714 Remote Similarity NPC248139
0.5667 Remote Similarity NPC141986
0.5667 Remote Similarity NPC260610
0.5641 Remote Similarity NPC65353
0.5625 Remote Similarity NPC287811
0.5625 Remote Similarity NPC30338
0.561 Remote Similarity NPC81263
0.561 Remote Similarity NPC329545
0.561 Remote Similarity NPC80234

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC5934 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
1.0 High Similarity NPD8856 Phase 2
0.8235 Intermediate Similarity NPD9131 Discovery
0.7931 Intermediate Similarity NPD8989 Approved
0.7143 Intermediate Similarity NPD8190 Phase 2
0.6774 Remote Similarity NPD8189 Approved
0.6765 Remote Similarity NPD9636 Phase 2
0.6471 Remote Similarity NPD8204 Approved
0.6471 Remote Similarity NPD55 Approved
0.6471 Remote Similarity NPD8206 Approved
0.6471 Remote Similarity NPD8203 Approved
0.6471 Remote Similarity NPD54 Approved
0.6389 Remote Similarity NPD900 Approved
0.6286 Remote Similarity NPD8205 Approved
0.6286 Remote Similarity NPD8202 Approved
0.6176 Remote Similarity NPD9191 Approved
0.6071 Remote Similarity NPD8200 Phase 2
0.6061 Remote Similarity NPD106 Approved
0.6 Remote Similarity NPD8615 Phase 2
0.6 Remote Similarity NPD8616 Clinical (unspecified phase)
0.5938 Remote Similarity NPD8188 Approved
0.5862 Remote Similarity NPD7357 Approved
0.5862 Remote Similarity NPD7356 Approved
0.5714 Remote Similarity NPD62 Approved

Structure

External Identifiers

PubChem CID   12041
ChEMBL   CHEMBL173373
ZINC  

Physicochemical Properties

Molecular Weight:  116.05
ALogP:  0.0077
MLogP:  1.68
XLogP:  0.318
# Rotatable Bonds:  5
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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