Natural Product: NPC3693

Natural Product ID:  NPC3693
Common Name:   Acetic Acid Butyl Ester
IUPAC Name:   butyl acetate
Synonyms:   Acetic Acid Butyl Ester
Molecular Formula:   C6H12O2
Standard InCHIKey:  DKPFZGUDAPQIHT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Canonical SMILES:  CCCCOC(=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[23454028]
NPO22397 Equiseti hiemalis herba NA NA NA TCMSP*
NPO12208 Allii fistulost bulbus NA NA NA TCMSP*
NPO23877 Leonuri fructus NA NA NA TCMSP*
NPO7727 Momordicae fructus NA NA NA TCMSP*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TM-MC*
NPO366 Pyrus communis Species Rosaceae Eukaryota TCMID*
NPO420 Eucheuma muricatum Species Solieriaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 18869.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 226 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 NPC3693 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
0.9583 High Similarity NPC166804
0.9565 High Similarity NPC110107
0.92 High Similarity NPC143211
0.92 High Similarity NPC248233
0.9167 High Similarity NPC32280
0.9167 High Similarity NPC41485
0.913 High Similarity NPC23508
0.8846 High Similarity NPC281943
0.8846 High Similarity NPC317739
0.88 High Similarity NPC127134
0.88 High Similarity NPC201132
0.84 Intermediate Similarity NPC28246
0.8333 Intermediate Similarity NPC203105
0.8333 Intermediate Similarity NPC8187
0.8214 Intermediate Similarity NPC21374
0.8148 Intermediate Similarity NPC88135
0.8 Intermediate Similarity NPC8368
0.7931 Intermediate Similarity NPC12904
0.7931 Intermediate Similarity NPC40965
0.7857 Intermediate Similarity NPC127696
0.7826 Intermediate Similarity NPC37493
0.7667 Intermediate Similarity NPC322892
0.7667 Intermediate Similarity NPC178643
0.7667 Intermediate Similarity NPC286695
0.7667 Intermediate Similarity NPC168714
0.7667 Intermediate Similarity NPC108238
0.7667 Intermediate Similarity NPC35371
0.7667 Intermediate Similarity NPC41007
0.76 Intermediate Similarity NPC208021
0.7586 Intermediate Similarity NPC5934
0.7586 Intermediate Similarity NPC265882
0.75 Intermediate Similarity NPC234005
0.7419 Intermediate Similarity NPC140229
0.7419 Intermediate Similarity NPC286498
0.7419 Intermediate Similarity NPC154396
0.7407 Intermediate Similarity NPC211250
0.7391 Intermediate Similarity NPC137050
0.7333 Intermediate Similarity NPC281883
0.7241 Intermediate Similarity NPC180423
0.7241 Intermediate Similarity NPC312003
0.7241 Intermediate Similarity NPC232172
0.7188 Intermediate Similarity NPC223374
0.7188 Intermediate Similarity NPC301398
0.7188 Intermediate Similarity NPC196442
0.7188 Intermediate Similarity NPC86545
0.7188 Intermediate Similarity NPC155872
0.7097 Intermediate Similarity NPC217218
0.7097 Intermediate Similarity NPC99700
0.7037 Intermediate Similarity NPC35155
0.7 Intermediate Similarity NPC302611
0.697 Remote Similarity NPC80641
0.697 Remote Similarity NPC154642
0.697 Remote Similarity NPC65353
0.697 Remote Similarity NPC80396
0.697 Remote Similarity NPC321699
0.6923 Remote Similarity NPC2419
0.6897 Remote Similarity NPC159398
0.6897 Remote Similarity NPC55956
0.6897 Remote Similarity NPC231957
0.6875 Remote Similarity NPC63354
0.68 Remote Similarity NPC61373
0.68 Remote Similarity NPC260610
0.6786 Remote Similarity NPC149209
0.6765 Remote Similarity NPC14608
0.6765 Remote Similarity NPC128996
0.6667 Remote Similarity NPC289344
0.6571 Remote Similarity NPC316546
0.6552 Remote Similarity NPC283626
0.6471 Remote Similarity NPC24967
0.6471 Remote Similarity NPC103612
0.6452 Remote Similarity NPC198126
0.64 Remote Similarity NPC327092
0.64 Remote Similarity NPC43196
0.64 Remote Similarity NPC173862
0.6389 Remote Similarity NPC80234
0.6389 Remote Similarity NPC94368
0.6389 Remote Similarity NPC81263
0.6364 Remote Similarity NPC57499
0.6216 Remote Similarity NPC149299
0.6216 Remote Similarity NPC40597
0.6216 Remote Similarity NPC256163
0.6216 Remote Similarity NPC250028
0.6207 Remote Similarity NPC128335
0.6207 Remote Similarity NPC314668
0.6207 Remote Similarity NPC230726
0.6176 Remote Similarity NPC250870
0.6176 Remote Similarity NPC168052
0.6176 Remote Similarity NPC316685
0.6176 Remote Similarity NPC325165
0.6176 Remote Similarity NPC191084
0.6129 Remote Similarity NPC61066
0.6129 Remote Similarity NPC174368
0.6129 Remote Similarity NPC104195
0.6129 Remote Similarity NPC122768
0.6129 Remote Similarity NPC151140
0.6111 Remote Similarity NPC226511
0.6071 Remote Similarity NPC184593
0.6061 Remote Similarity NPC147054
0.6053 Remote Similarity NPC53541
0.6 Remote Similarity NPC5505
0.6 Remote Similarity NPC1591
0.6 Remote Similarity NPC68873
0.6 Remote Similarity NPC283245
0.5946 Remote Similarity NPC223249
0.5946 Remote Similarity NPC225963
0.5946 Remote Similarity NPC474205
0.5926 Remote Similarity NPC308490
0.5926 Remote Similarity NPC37479
0.5926 Remote Similarity NPC181153
0.5926 Remote Similarity NPC83726
0.5897 Remote Similarity NPC325102
0.5897 Remote Similarity NPC176500
0.5897 Remote Similarity NPC203531
0.5897 Remote Similarity NPC236579
0.5862 Remote Similarity NPC304786
0.5833 Remote Similarity NPC206924
0.5806 Remote Similarity NPC238135
0.5806 Remote Similarity NPC316272
0.5789 Remote Similarity NPC123357
0.5789 Remote Similarity NPC165533
0.5789 Remote Similarity NPC281043
0.5758 Remote Similarity NPC280532
0.5714 Remote Similarity NPC30787
0.5714 Remote Similarity NPC317203
0.5714 Remote Similarity NPC133819
0.5676 Remote Similarity NPC54980
0.5676 Remote Similarity NPC305660
0.5676 Remote Similarity NPC201622
0.5676 Remote Similarity NPC22903
0.5641 Remote Similarity NPC159773
0.5625 Remote Similarity NPC292641
0.5625 Remote Similarity NPC248139
0.561 Remote Similarity NPC47363
0.561 Remote Similarity NPC312547
0.561 Remote Similarity NPC287231
0.561 Remote Similarity NPC273545

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC3693 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
0.88 High Similarity NPD8989 Approved
0.7586 Intermediate Similarity NPD8856 Phase 2
0.7419 Intermediate Similarity NPD900 Approved
0.7333 Intermediate Similarity NPD9636 Phase 2
0.72 Intermediate Similarity NPD8615 Phase 2
0.72 Intermediate Similarity NPD8616 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9191 Approved
0.6667 Remote Similarity NPD8200 Phase 2
0.6552 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6522 Remote Similarity NPD8547 Phase 2
0.6452 Remote Similarity NPD8618 Approved
0.6429 Remote Similarity NPD8188 Approved
0.6286 Remote Similarity NPD9131 Discovery
0.6129 Remote Similarity NPD8617 Approved
0.6129 Remote Similarity NPD8619 Approved
0.6087 Remote Similarity NPD49 Approved
0.6087 Remote Similarity NPD7365 Approved
0.6087 Remote Similarity NPD50 Approved
0.6087 Remote Similarity NPD7362 Approved
0.6087 Remote Similarity NPD47 Approved
0.6087 Remote Similarity NPD48 Approved
0.6087 Remote Similarity NPD7363 Approved
0.6087 Remote Similarity NPD105 Approved
0.6 Remote Similarity NPD9236 Approved
0.6 Remote Similarity NPD106 Approved
0.6 Remote Similarity NPD9235 Approved
0.6 Remote Similarity NPD7364 Approved
0.5926 Remote Similarity NPD8201 Phase 2
0.5862 Remote Similarity NPD8591 Approved
0.5862 Remote Similarity NPD8592 Approved
0.5769 Remote Similarity NPD7356 Approved
0.5769 Remote Similarity NPD7357 Approved
0.5714 Remote Similarity NPD9136 Clinical (unspecified phase)
0.5667 Remote Similarity NPD8992 Approved
0.5641 Remote Similarity NPD9457 Approved
0.5641 Remote Similarity NPD9456 Approved
0.5625 Remote Similarity NPD62 Approved
0.561 Remote Similarity NPD6096 Approved
0.561 Remote Similarity NPD377 Approved
0.561 Remote Similarity NPD2699 Approved
0.561 Remote Similarity NPD6097 Approved

Structure

External Identifiers

PubChem CID   31272
ChEMBL   CHEMBL284391
ZINC  

Physicochemical Properties

Molecular Weight:  116.08
ALogP:  -0.5943
MLogP:  1.9
XLogP:  1.591
# 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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs