Natural Product: NPC28246

Natural Product ID:  NPC28246
Common Name:   Butyric Acid Methyl Ester
IUPAC Name:   methyl butanoate
Synonyms:   Butyric Acid Methyl Ester
Molecular Formula:   C5H10O2
Standard InCHIKey:  UUIQMZJEGPQKFD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
Canonical SMILES:  CCCC(=O)OC
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
NPO29279 Aralia elata Species Araliaceae Eukaryota TCM_Taiwan*
NPO30526 Notopterygium incisum NA NA NA TCM_Taiwan*
NPO5111 Thalictrum acutifolium Species Ranunculaceae Eukaryota TCM_Taiwan*
NPO18195 Maydis seigma NA NA NA TCMSP*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota HerDing*
NPO28125 Ephedra equisetina Species Ephedraceae Eukaryota TCM_Taiwan*
NPO28211 Valeriana jatamansii Species Caprifoliaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1949.4 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 NPC28246 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
0.92 High Similarity NPC143211
0.913 High Similarity NPC8187
0.88 High Similarity NPC166804
0.8519 High Similarity NPC180423
0.84 Intermediate Similarity NPC32280
0.84 Intermediate Similarity NPC41485
0.84 Intermediate Similarity NPC3693
0.8333 Intermediate Similarity NPC203105
0.8214 Intermediate Similarity NPC21374
0.8214 Intermediate Similarity NPC302611
0.8077 Intermediate Similarity NPC149209
0.8 Intermediate Similarity NPC110107
0.7931 Intermediate Similarity NPC12904
0.7778 Intermediate Similarity NPC248233
0.7667 Intermediate Similarity NPC178643
0.7667 Intermediate Similarity NPC168714
0.7667 Intermediate Similarity NPC108238
0.7667 Intermediate Similarity NPC286695
0.7667 Intermediate Similarity NPC35371
0.7667 Intermediate Similarity NPC41007
0.76 Intermediate Similarity NPC23508
0.75 Intermediate Similarity NPC55956
0.75 Intermediate Similarity NPC281943
0.75 Intermediate Similarity NPC317739
0.75 Intermediate Similarity NPC234005
0.7419 Intermediate Similarity NPC154396
0.7419 Intermediate Similarity NPC57499
0.7407 Intermediate Similarity NPC201132
0.7407 Intermediate Similarity NPC127134
0.7407 Intermediate Similarity NPC211250
0.7391 Intermediate Similarity NPC137050
0.7308 Intermediate Similarity NPC8368
0.7241 Intermediate Similarity NPC127696
0.7241 Intermediate Similarity NPC104195
0.7241 Intermediate Similarity NPC174368
0.7241 Intermediate Similarity NPC122768
0.7241 Intermediate Similarity NPC61066
0.7241 Intermediate Similarity NPC151140
0.7143 Intermediate Similarity NPC283626
0.7097 Intermediate Similarity NPC217218
0.7097 Intermediate Similarity NPC99700
0.7097 Intermediate Similarity NPC322892
0.7083 Intermediate Similarity NPC37493
0.7 Intermediate Similarity NPC265882
0.7 Intermediate Similarity NPC198126
0.7 Intermediate Similarity NPC5934
0.697 Remote Similarity NPC80641
0.697 Remote Similarity NPC80396
0.697 Remote Similarity NPC321699
0.697 Remote Similarity NPC154642
0.6923 Remote Similarity NPC208021
0.6897 Remote Similarity NPC88135
0.68 Remote Similarity NPC260610
0.6786 Remote Similarity NPC314668
0.6786 Remote Similarity NPC230726
0.6774 Remote Similarity NPC280532
0.6774 Remote Similarity NPC40965
0.6765 Remote Similarity NPC206924
0.6765 Remote Similarity NPC14608
0.6667 Remote Similarity NPC248139
0.6667 Remote Similarity NPC289344
0.6667 Remote Similarity NPC316685
0.6667 Remote Similarity NPC191084
0.6667 Remote Similarity NPC155872
0.6667 Remote Similarity NPC168052
0.6667 Remote Similarity NPC250870
0.6667 Remote Similarity NPC292641
0.6571 Remote Similarity NPC201622
0.6571 Remote Similarity NPC54980
0.6571 Remote Similarity NPC22903
0.6571 Remote Similarity NPC305660
0.6562 Remote Similarity NPC175342
0.6538 Remote Similarity NPC37479
0.6538 Remote Similarity NPC222945
0.6538 Remote Similarity NPC181153
0.6471 Remote Similarity NPC5505
0.6452 Remote Similarity NPC320981
0.6429 Remote Similarity NPC35155
0.6389 Remote Similarity NPC80234
0.6389 Remote Similarity NPC31551
0.6389 Remote Similarity NPC219536
0.6389 Remote Similarity NPC94368
0.6389 Remote Similarity NPC81263
0.6364 Remote Similarity NPC127142
0.6364 Remote Similarity NPC140229
0.6364 Remote Similarity NPC286498
0.6364 Remote Similarity NPC7814
0.6364 Remote Similarity NPC307027
0.6333 Remote Similarity NPC159398
0.6333 Remote Similarity NPC236709
0.6296 Remote Similarity NPC2419
0.6296 Remote Similarity NPC33928
0.6296 Remote Similarity NPC185768
0.625 Remote Similarity NPC281883
0.625 Remote Similarity NPC228727
0.6216 Remote Similarity NPC161097
0.6216 Remote Similarity NPC28598
0.6216 Remote Similarity NPC149299
0.6216 Remote Similarity NPC40597
0.6216 Remote Similarity NPC250028
0.6216 Remote Similarity NPC256163
0.6176 Remote Similarity NPC223374
0.6176 Remote Similarity NPC196442
0.6176 Remote Similarity NPC156630
0.6176 Remote Similarity NPC86545
0.6176 Remote Similarity NPC325165
0.6176 Remote Similarity NPC317203
0.6176 Remote Similarity NPC301398
0.6154 Remote Similarity NPC141986
0.6129 Remote Similarity NPC312003
0.6129 Remote Similarity NPC232172
0.6071 Remote Similarity NPC164646
0.6071 Remote Similarity NPC30338
0.6061 Remote Similarity NPC125575
0.6061 Remote Similarity NPC328710
0.6061 Remote Similarity NPC18224
0.6053 Remote Similarity NPC53541
0.6 Remote Similarity NPC155263
0.6 Remote Similarity NPC68873
0.6 Remote Similarity NPC211453
0.6 Remote Similarity NPC229838
0.6 Remote Similarity NPC24967
0.6 Remote Similarity NPC65353
0.6 Remote Similarity NPC103612
0.6 Remote Similarity NPC171188
0.6 Remote Similarity NPC283245
0.5946 Remote Similarity NPC223249
0.5946 Remote Similarity NPC222792
0.5946 Remote Similarity NPC316217
0.5926 Remote Similarity NPC32603
0.5897 Remote Similarity NPC236579
0.5897 Remote Similarity NPC203531
0.5897 Remote Similarity NPC176500
0.5882 Remote Similarity NPC63354
0.5862 Remote Similarity NPC304927
0.5862 Remote Similarity NPC289974
0.5833 Remote Similarity NPC128996
0.5833 Remote Similarity NPC158179
0.5833 Remote Similarity NPC252843
0.5833 Remote Similarity NPC109026
0.5806 Remote Similarity NPC231957
0.5789 Remote Similarity NPC165533
0.5789 Remote Similarity NPC12156
0.5769 Remote Similarity NPC173862
0.5769 Remote Similarity NPC147212
0.5758 Remote Similarity NPC328569
0.5758 Remote Similarity NPC212144
0.5714 Remote Similarity NPC133819
0.5676 Remote Similarity NPC325454
0.5676 Remote Similarity NPC316546
0.5676 Remote Similarity NPC38930
0.5676 Remote Similarity NPC73245
0.5667 Remote Similarity NPC79591
0.5667 Remote Similarity NPC286233
0.5667 Remote Similarity NPC59581
0.561 Remote Similarity NPC47363
0.561 Remote Similarity NPC273545
0.561 Remote Similarity NPC287231

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC28246 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
0.8696 High Similarity NPD8616 Clinical (unspecified phase)
0.8696 High Similarity NPD8615 Phase 2
0.7778 Intermediate Similarity NPD8990 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD900 Approved
0.7407 Intermediate Similarity NPD8989 Approved
0.7391 Intermediate Similarity NPD8200 Phase 2
0.7143 Intermediate Similarity NPD106 Approved
0.7037 Intermediate Similarity NPD8591 Approved
0.7037 Intermediate Similarity NPD8592 Approved
0.7 Intermediate Similarity NPD8856 Phase 2
0.7 Intermediate Similarity NPD8618 Approved
0.6667 Remote Similarity NPD8617 Approved
0.6667 Remote Similarity NPD62 Approved
0.6667 Remote Similarity NPD8619 Approved
0.6538 Remote Similarity NPD8201 Phase 2
0.6452 Remote Similarity NPD8590 Approved
0.6429 Remote Similarity NPD8188 Approved
0.6364 Remote Similarity NPD8857 Approved
0.6333 Remote Similarity NPD8594 Approved
0.6333 Remote Similarity NPD8593 Approved
0.625 Remote Similarity NPD9636 Phase 2
0.6176 Remote Similarity NPD9136 Clinical (unspecified phase)
0.6176 Remote Similarity NPD9447 Approved
0.6129 Remote Similarity NPD9191 Approved
0.6087 Remote Similarity NPD49 Approved
0.6087 Remote Similarity NPD7365 Approved
0.6087 Remote Similarity NPD47 Approved
0.6087 Remote Similarity NPD50 Approved
0.6087 Remote Similarity NPD7362 Approved
0.6087 Remote Similarity NPD48 Approved
0.6087 Remote Similarity NPD7363 Approved
0.6087 Remote Similarity NPD105 Approved
0.6 Remote Similarity NPD7364 Approved
0.5926 Remote Similarity NPD8190 Phase 2
0.5833 Remote Similarity NPD9131 Discovery
0.5833 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8595 Approved
0.5676 Remote Similarity NPD3206 Approved
0.5667 Remote Similarity NPD8189 Approved
0.561 Remote Similarity NPD6096 Approved
0.561 Remote Similarity NPD2699 Approved
0.561 Remote Similarity NPD6097 Approved
0.561 Remote Similarity NPD377 Approved

Structure

External Identifiers

PubChem CID   12180
ChEMBL   CHEMBL15859
ZINC  

Physicochemical Properties

Molecular Weight:  102.07
ALogP:  -0.1907
MLogP:  1.79
XLogP:  1.063
# Rotatable Bonds:  5
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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