Natural Product: NPC143211

Natural Product ID:  NPC143211
Common Name:   Butyric Acid Ethyl Ester
IUPAC Name:   ethyl butanoate
Synonyms:   Butyric Acid Ethyl Ester
Molecular Formula:   C6H12O2
Standard InCHIKey:  OBNCKNCVKJNDBV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
Canonical SMILES:  CCCC(=O)OCC
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
NPO12092 Hemerocallis radix Species Asphodelaceae Eukaryota TCMSP*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TM-MC*
NPO3946 Liquor jiu liquor. NA NA NA TCMID*
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19167006]
NPO30087 Liquor jiu NA NA NA HerDing*
NPO366 Pyrus communis Species Rosaceae Eukaryota TCMID*
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota TCMID*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1368.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 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 NPC143211 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
0.96 High Similarity NPC166804
0.92 High Similarity NPC28246
0.92 High Similarity NPC41485
0.92 High Similarity NPC32280
0.92 High Similarity NPC3693
0.8929 High Similarity NPC21374
0.88 High Similarity NPC110107
0.8621 High Similarity NPC12904
0.8519 High Similarity NPC248233
0.84 Intermediate Similarity NPC203105
0.84 Intermediate Similarity NPC8187
0.84 Intermediate Similarity NPC23508
0.8333 Intermediate Similarity NPC168714
0.8333 Intermediate Similarity NPC41007
0.8333 Intermediate Similarity NPC108238
0.8333 Intermediate Similarity NPC35371
0.8333 Intermediate Similarity NPC286695
0.8333 Intermediate Similarity NPC178643
0.8214 Intermediate Similarity NPC234005
0.8214 Intermediate Similarity NPC317739
0.8214 Intermediate Similarity NPC281943
0.8148 Intermediate Similarity NPC127134
0.8148 Intermediate Similarity NPC201132
0.8065 Intermediate Similarity NPC154396
0.7931 Intermediate Similarity NPC127696
0.7931 Intermediate Similarity NPC180423
0.7742 Intermediate Similarity NPC217218
0.7742 Intermediate Similarity NPC322892
0.7742 Intermediate Similarity NPC99700
0.7667 Intermediate Similarity NPC265882
0.7667 Intermediate Similarity NPC302611
0.7667 Intermediate Similarity NPC5934
0.7586 Intermediate Similarity NPC88135
0.7576 Intermediate Similarity NPC80641
0.7576 Intermediate Similarity NPC154642
0.7576 Intermediate Similarity NPC80396
0.7576 Intermediate Similarity NPC321699
0.75 Intermediate Similarity NPC211250
0.75 Intermediate Similarity NPC149209
0.7419 Intermediate Similarity NPC40965
0.7407 Intermediate Similarity NPC8368
0.7353 Intermediate Similarity NPC14608
0.7273 Intermediate Similarity NPC289344
0.7273 Intermediate Similarity NPC155872
0.7241 Intermediate Similarity NPC283626
0.72 Intermediate Similarity NPC37493
0.7097 Intermediate Similarity NPC198126
0.7037 Intermediate Similarity NPC208021
0.7 Intermediate Similarity NPC55956
0.697 Remote Similarity NPC286498
0.697 Remote Similarity NPC140229
0.697 Remote Similarity NPC57499
0.6944 Remote Similarity NPC80234
0.6944 Remote Similarity NPC94368
0.6944 Remote Similarity NPC81263
0.6875 Remote Similarity NPC281883
0.68 Remote Similarity NPC137050
0.6774 Remote Similarity NPC174368
0.6774 Remote Similarity NPC122768
0.6774 Remote Similarity NPC61066
0.6774 Remote Similarity NPC232172
0.6774 Remote Similarity NPC151140
0.6774 Remote Similarity NPC312003
0.6774 Remote Similarity NPC104195
0.6765 Remote Similarity NPC223374
0.6765 Remote Similarity NPC168052
0.6765 Remote Similarity NPC316685
0.6765 Remote Similarity NPC191084
0.6765 Remote Similarity NPC250870
0.6765 Remote Similarity NPC86545
0.6765 Remote Similarity NPC196442
0.6765 Remote Similarity NPC301398
0.6757 Remote Similarity NPC40597
0.6757 Remote Similarity NPC250028
0.6757 Remote Similarity NPC256163
0.6757 Remote Similarity NPC149299
0.6667 Remote Similarity NPC37479
0.6579 Remote Similarity NPC53541
0.6571 Remote Similarity NPC103612
0.6571 Remote Similarity NPC65353
0.6571 Remote Similarity NPC5505
0.6571 Remote Similarity NPC24967
0.6552 Remote Similarity NPC35155
0.6486 Remote Similarity NPC223249
0.6471 Remote Similarity NPC63354
0.6452 Remote Similarity NPC231957
0.6452 Remote Similarity NPC159398
0.6429 Remote Similarity NPC2419
0.641 Remote Similarity NPC176500
0.641 Remote Similarity NPC203531
0.641 Remote Similarity NPC236579
0.6389 Remote Similarity NPC128996
0.6389 Remote Similarity NPC206924
0.6364 Remote Similarity NPC280532
0.6333 Remote Similarity NPC314668
0.6333 Remote Similarity NPC230726
0.6316 Remote Similarity NPC165533
0.6296 Remote Similarity NPC260610
0.6296 Remote Similarity NPC61373
0.6286 Remote Similarity NPC317203
0.6286 Remote Similarity NPC325165
0.625 Remote Similarity NPC292641
0.625 Remote Similarity NPC248139
0.6216 Remote Similarity NPC316546
0.6216 Remote Similarity NPC54980
0.6216 Remote Similarity NPC305660
0.6216 Remote Similarity NPC201622
0.6216 Remote Similarity NPC22903
0.6207 Remote Similarity NPC164646
0.6176 Remote Similarity NPC175342
0.6098 Remote Similarity NPC47363
0.6098 Remote Similarity NPC287231
0.6098 Remote Similarity NPC273545
0.6071 Remote Similarity NPC181153
0.6071 Remote Similarity NPC222945
0.6061 Remote Similarity NPC320981
0.6053 Remote Similarity NPC31551
0.6053 Remote Similarity NPC222792
0.6053 Remote Similarity NPC219536
0.6053 Remote Similarity NPC316217
0.6 Remote Similarity NPC325102
0.6 Remote Similarity NPC289974
0.6 Remote Similarity NPC307027
0.6 Remote Similarity NPC304927
0.6 Remote Similarity NPC127142
0.6 Remote Similarity NPC7814
0.5952 Remote Similarity NPC308301
0.5952 Remote Similarity NPC52700
0.5952 Remote Similarity NPC105329
0.5952 Remote Similarity NPC145045
0.5952 Remote Similarity NPC282440
0.5952 Remote Similarity NPC172042
0.5952 Remote Similarity NPC63182
0.5952 Remote Similarity NPC133771
0.5938 Remote Similarity NPC236709
0.5926 Remote Similarity NPC43196
0.5926 Remote Similarity NPC173862
0.5926 Remote Similarity NPC327092
0.5897 Remote Similarity NPC161097
0.5897 Remote Similarity NPC28598
0.5897 Remote Similarity NPC12156
0.5897 Remote Similarity NPC123357
0.5882 Remote Similarity NPC228727
0.5862 Remote Similarity NPC185768
0.5862 Remote Similarity NPC133819
0.5862 Remote Similarity NPC33928
0.5833 Remote Similarity NPC156630
0.5814 Remote Similarity NPC249754
0.5814 Remote Similarity NPC326957
0.5806 Remote Similarity NPC59581
0.5806 Remote Similarity NPC128335
0.5789 Remote Similarity NPC226511
0.575 Remote Similarity NPC159773
0.5714 Remote Similarity NPC18224
0.5714 Remote Similarity NPC312547
0.5714 Remote Similarity NPC125575
0.5714 Remote Similarity NPC141986
0.5714 Remote Similarity NPC328710
0.5714 Remote Similarity NPC147054
0.5676 Remote Similarity NPC155263
0.5676 Remote Similarity NPC1591
0.5676 Remote Similarity NPC229838
0.5676 Remote Similarity NPC233231
0.5667 Remote Similarity NPC184593
0.5667 Remote Similarity NPC30338
0.5641 Remote Similarity NPC474205
0.5641 Remote Similarity NPC225963
0.561 Remote Similarity NPC187922

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC143211 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
0.8148 Intermediate Similarity NPD8989 Approved
0.8065 Intermediate Similarity NPD900 Approved
0.8 Intermediate Similarity NPD8615 Phase 2
0.8 Intermediate Similarity NPD8616 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD8856 Phase 2
0.7241 Intermediate Similarity NPD8990 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD8618 Approved
0.6875 Remote Similarity NPD9636 Phase 2
0.68 Remote Similarity NPD8200 Phase 2
0.6774 Remote Similarity NPD8617 Approved
0.6774 Remote Similarity NPD8619 Approved
0.6667 Remote Similarity NPD106 Approved
0.6552 Remote Similarity NPD8188 Approved
0.6552 Remote Similarity NPD8591 Approved
0.6552 Remote Similarity NPD8592 Approved
0.6389 Remote Similarity NPD9131 Discovery
0.625 Remote Similarity NPD9191 Approved
0.625 Remote Similarity NPD62 Approved
0.6098 Remote Similarity NPD377 Approved
0.6098 Remote Similarity NPD6096 Approved
0.6098 Remote Similarity NPD6097 Approved
0.6098 Remote Similarity NPD2699 Approved
0.6071 Remote Similarity NPD8201 Phase 2
0.6061 Remote Similarity NPD8590 Approved
0.6 Remote Similarity NPD8547 Phase 2
0.6 Remote Similarity NPD8857 Approved
0.5938 Remote Similarity NPD8593 Approved
0.5938 Remote Similarity NPD8594 Approved
0.5833 Remote Similarity NPD9136 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9447 Approved
0.5814 Remote Similarity NPD1459 Approved
0.5814 Remote Similarity NPD1458 Approved
0.5682 Remote Similarity NPD2266 Phase 2
0.5682 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5682 Remote Similarity NPD5343 Approved
0.5676 Remote Similarity NPD9236 Approved
0.5676 Remote Similarity NPD9235 Approved
0.56 Remote Similarity NPD7362 Approved
0.56 Remote Similarity NPD105 Approved
0.56 Remote Similarity NPD49 Approved
0.56 Remote Similarity NPD48 Approved
0.56 Remote Similarity NPD50 Approved
0.56 Remote Similarity NPD7365 Approved
0.56 Remote Similarity NPD7363 Approved
0.56 Remote Similarity NPD47 Approved

Structure

External Identifiers

PubChem CID   7762
ChEMBL   CHEMBL44800
ZINC  

Physicochemical Properties

Molecular Weight:  116.08
ALogP:  0.0597
MLogP:  1.9
XLogP:  1.486
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# 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  
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Biological Activities  
Similar NPs/Drugs