Natural Product: NPC23508

Natural Product ID:  NPC23508
Common Name:   Ethyl Acetate
IUPAC Name:   ethyl acetate
Synonyms:   E1504; Ethyl acetate
Molecular Formula:   C4H8O2
Standard InCHIKey:  XEKOWRVHYACXOJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Canonical SMILES:  CCOC(=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
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota UNPD*
NPO22505 Bombax ceiba Species Malvaceae Eukaryota UNPD*
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota UNPD*
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota UNPD*
NPO26211 Knightia excelsa Species Proteaceae Eukaryota UNPD*
NPO26439 Folium artemisiae argyi NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO26319 Solanum acaule Species Solanaceae Eukaryota UNPD*
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota UNPD*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria UNPD*
NPO29560 Carthami flos NA NA NA TCMSP*
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota UNPD*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota UNPD*
NPO29653 Hippophae fructus Species Elaeagnaceae Eukaryota TCMSP*
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota UNPD*
NPO29668 Oroxyli semen NA NA NA TCMSP*
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota UNPD*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota UNPD*
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota UNPD*
NPO25292 Achyranthis bidentatae radix NA NA NA TCMSP*
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota UNPD*
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota UNPD*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota UNPD*
NPO26900 Vallota purpurea NA NA NA UNPD*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota UNPD*
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota UNPD*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO26806 Nidula candida Species Nidulariaceae Eukaryota UNPD*
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota UNPD*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota UNPD*
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota UNPD*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota UNPD*
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota UNPD*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota UNPD*
NPO19552 Notoginseng flos NA NA NA TCMSP*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota UNPD*
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO2816 Cymbopon citratus(d c.) stapf NA NA NA TCMSP*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[22284503]
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO23448 Vinegar NA NA NA TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24657864]
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota UNPD*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO24758 Angelica dahurica Species Apiaceae Eukaryota TCMSP*
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota UNPD*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO2179 Paeoniae radix alba NA NA NA TCMSP*
NPO25896 Bragantia wallichii NA NA NA UNPD*
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota UNPD*
NPO24940 Allii sativi bulbus NA NA NA TCMSP*
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota UNPD*
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota UNPD*
NPO19092 Morindae officinalis radix NA NA NA TCMSP*
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota UNPD*
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota UNPD*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO26507 Galenia africana Species Aizoaceae Eukaryota UNPD*
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 141.3 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 39810.7 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 79432.8 nM PubChem BioAssay data set
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 0 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 6.6 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 4.5 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 9.3 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 0 % 14969531
NPT2 Others Unspecified Potency 8.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68938.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43881.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2683.2 nM PubChem BioAssay data set
NPT469 Individual Protein Cathepsin L Homo sapiens IC50 > 10000 nM 26462052
NPT469 Individual Protein Cathepsin L Homo sapiens Inhibition = 10 % 26462052

  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 NPC23508 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 NPC110107
0.913 High Similarity NPC32280
0.913 High Similarity NPC41485
0.913 High Similarity NPC3693
0.875 High Similarity NPC166804
0.875 High Similarity NPC127134
0.875 High Similarity NPC201132
0.8571 High Similarity NPC37493
0.84 Intermediate Similarity NPC248233
0.84 Intermediate Similarity NPC143211
0.8261 Intermediate Similarity NPC8187
0.8261 Intermediate Similarity NPC203105
0.8095 Intermediate Similarity NPC137050
0.8077 Intermediate Similarity NPC317739
0.8077 Intermediate Similarity NPC281943
0.8077 Intermediate Similarity NPC88135
0.7778 Intermediate Similarity NPC312003
0.7778 Intermediate Similarity NPC127696
0.7778 Intermediate Similarity NPC232172
0.76 Intermediate Similarity NPC28246
0.75 Intermediate Similarity NPC265882
0.75 Intermediate Similarity NPC5934
0.75 Intermediate Similarity NPC208021
0.75 Intermediate Similarity NPC21374
0.75 Intermediate Similarity NPC2419
0.7407 Intermediate Similarity NPC231957
0.7391 Intermediate Similarity NPC260610
0.7308 Intermediate Similarity NPC211250
0.7241 Intermediate Similarity NPC281883
0.7241 Intermediate Similarity NPC40965
0.7241 Intermediate Similarity NPC12904
0.72 Intermediate Similarity NPC8368
0.7 Intermediate Similarity NPC41007
0.7 Intermediate Similarity NPC322892
0.7 Intermediate Similarity NPC286695
0.7 Intermediate Similarity NPC35371
0.7 Intermediate Similarity NPC108238
0.7 Intermediate Similarity NPC178643
0.7 Intermediate Similarity NPC168714
0.6957 Remote Similarity NPC173862
0.6957 Remote Similarity NPC43196
0.6923 Remote Similarity NPC35155
0.6786 Remote Similarity NPC234005
0.6786 Remote Similarity NPC55956
0.6774 Remote Similarity NPC140229
0.6774 Remote Similarity NPC63354
0.6774 Remote Similarity NPC286498
0.6774 Remote Similarity NPC154396
0.6562 Remote Similarity NPC301398
0.6562 Remote Similarity NPC196442
0.6562 Remote Similarity NPC223374
0.6562 Remote Similarity NPC155872
0.6562 Remote Similarity NPC86545
0.6552 Remote Similarity NPC180423
0.6538 Remote Similarity NPC184593
0.6522 Remote Similarity NPC283245
0.6522 Remote Similarity NPC68873
0.6452 Remote Similarity NPC217218
0.6452 Remote Similarity NPC99700
0.64 Remote Similarity NPC308490
0.6364 Remote Similarity NPC80641
0.6364 Remote Similarity NPC65353
0.6364 Remote Similarity NPC80396
0.6364 Remote Similarity NPC321699
0.6364 Remote Similarity NPC24967
0.6364 Remote Similarity NPC1591
0.6364 Remote Similarity NPC154642
0.6364 Remote Similarity NPC103612
0.6333 Remote Similarity NPC302611
0.6207 Remote Similarity NPC159398
0.6207 Remote Similarity NPC316272
0.6176 Remote Similarity NPC14608
0.6176 Remote Similarity NPC128996
0.6154 Remote Similarity NPC30787
0.6071 Remote Similarity NPC314668
0.6071 Remote Similarity NPC230726
0.6071 Remote Similarity NPC149209
0.6061 Remote Similarity NPC289344
0.6061 Remote Similarity NPC325165
0.6 Remote Similarity NPC321400
0.6 Remote Similarity NPC316546
0.6 Remote Similarity NPC61373
0.6 Remote Similarity NPC226511
0.5926 Remote Similarity NPC318912
0.5926 Remote Similarity NPC237965
0.5862 Remote Similarity NPC283626
0.5833 Remote Similarity NPC225963
0.5833 Remote Similarity NPC81263
0.5833 Remote Similarity NPC474205
0.5833 Remote Similarity NPC94368
0.5833 Remote Similarity NPC80234
0.5806 Remote Similarity NPC198126
0.5769 Remote Similarity NPC181153
0.5769 Remote Similarity NPC37479
0.5758 Remote Similarity NPC57499
0.5714 Remote Similarity NPC165122
0.5714 Remote Similarity NPC304786
0.5676 Remote Similarity NPC250028
0.5676 Remote Similarity NPC256163
0.5676 Remote Similarity NPC40597
0.5676 Remote Similarity NPC149299
0.5676 Remote Similarity NPC281043
0.5676 Remote Similarity NPC123357
0.5652 Remote Similarity NPC146289
0.56 Remote Similarity NPC171090
0.56 Remote Similarity NPC327092

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC23508 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
0.875 High Similarity NPD8989 Approved
0.75 Intermediate Similarity NPD8856 Phase 2
0.7241 Intermediate Similarity NPD9636 Phase 2
0.7143 Intermediate Similarity NPD8547 Phase 2
0.6774 Remote Similarity NPD900 Approved
0.6667 Remote Similarity NPD50 Approved
0.6667 Remote Similarity NPD7365 Approved
0.6667 Remote Similarity NPD47 Approved
0.6667 Remote Similarity NPD7362 Approved
0.6667 Remote Similarity NPD7363 Approved
0.6667 Remote Similarity NPD49 Approved
0.6667 Remote Similarity NPD105 Approved
0.6667 Remote Similarity NPD48 Approved
0.6552 Remote Similarity NPD9191 Approved
0.6522 Remote Similarity NPD7364 Approved
0.6522 Remote Similarity NPD8200 Phase 2
0.64 Remote Similarity NPD8616 Clinical (unspecified phase)
0.64 Remote Similarity NPD8615 Phase 2
0.6364 Remote Similarity NPD9235 Approved
0.6364 Remote Similarity NPD9236 Approved
0.6296 Remote Similarity NPD8188 Approved
0.625 Remote Similarity NPD7357 Approved
0.625 Remote Similarity NPD7356 Approved
0.6176 Remote Similarity NPD9131 Discovery
0.6071 Remote Similarity NPD8992 Approved
0.5862 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5806 Remote Similarity NPD8618 Approved
0.5769 Remote Similarity NPD8201 Phase 2

Structure

External Identifiers

PubChem CID   8857
ChEMBL   CHEMBL14152
ZINC  

Physicochemical Properties

Molecular Weight:  88.05
ALogP:  0.2715
MLogP:  1.68
XLogP:  0.664
# Rotatable Bonds:  4
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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