Natural Product: NPC181153

Natural Product ID:  NPC181153
Common Name:   Propionic Acid
IUPAC Name:   propanoic acid
Synonyms:   E280; Ethanecarboxylic acid; Propionic acid
Molecular Formula:   C3H6O2
Standard InCHIKey:  XBDQKXXYIPTUBI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Canonical SMILES:  CCC(=O)O
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
NPO18781 Hyoscyamus niger Species Solanaceae Eukaryota TCM_Taiwan*
NPO236 Sojae semen nigrum NA NA NA TCMSP*
NPO21324 Plantago major Species Plantaginaceae Eukaryota TCM_Taiwan*
NPO24176 Streptomyces fradiae Species Streptomycetaceae Bacteria StreptomeDB*
NPO24176.26 Streptomyces fradiae t1558 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota TCM_Taiwan*
NPO23125.5 Streptomyces galilaeus atcc 31615 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota TCM_Taiwan*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO22715 Alpinia oxyphylla Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO23053 Strychnos nitida Species Loganiaceae Eukaryota TCM_Taiwan*
NPO25426 Arachis hypogaea Species Fabaceae Eukaryota TCM_Taiwan*
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota TCM_Taiwan*
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota TCM_Taiwan*
NPO28047 Iris florentina Species Tarachodidae Eukaryota TCM_Taiwan*
NPO28914 Caragana sinica Species Fabaceae Eukaryota TCM_Taiwan*
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota TCM_Taiwan*
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota TCM_Taiwan*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO30526 Notopterygium incisum NA NA NA TCM_Taiwan*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO31199 Jnula britannica NA NA NA TCM_Taiwan*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO31579 Artemisia capillaries Species Asteraceae Eukaryota TCM_Taiwan*
NPO3292 Desmodium styracifolium Species Fabaceae Eukaryota TCM_Taiwan*
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota TCM_Taiwan*
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota TCM_Taiwan*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TCM_Taiwan*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TCM_Taiwan*
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota TCM_Taiwan*
NPO13501 Gynura segetum Species Asteraceae Eukaryota TCM_Taiwan*
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota TCM_Taiwan*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TCM_Taiwan*
NPO9662 Conioselinum vaginatum Species Apiaceae Eukaryota TCM_Taiwan*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TCM_Taiwan*
NPO24324 Halobacterium salinarum Species Halobacteriaceae Archaea UNPD*
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota TCM_Taiwan*
NPO19494 Alstonia boonei Species Apocynaceae Eukaryota UNPD*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TCM_Taiwan*
NPO23597 Monanthotaxis buchananii Species Annonaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO24712 Eria rupestris Species Orchidaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO25611 Smilax china Species Smilacaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[19259987]
NPO10477 Bomboo juice NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21494609]
NPO16472 Ginkgo semen Species Ginkgoaceae Eukaryota TCMSP*
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota TCM_Taiwan*
NPO28423 Apocyniveneti folium NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 3.2 ug/ml 9873584
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 3.2 ug/ml 9873584
NPT111 Cell Line K562 Homo sapiens IC50 = 4000000 nM 10560743
NPT661 Individual Protein Solute carrier family 22 member 6 Mus musculus Ki = 8128305.16 nM 17553798
NPT661 Individual Protein Solute carrier family 22 member 6 Mus musculus Ki = 8180000 nM 17553798
NPT662 Individual Protein Solute carrier family 22 member 20 Mus musculus Ki = 281838.29 nM 17553798
NPT662 Individual Protein Solute carrier family 22 member 20 Mus musculus Ki = 279000 nM 17553798
NPT664 Protein Family Histone deacetylase Homo sapiens Activity = 80 % 19520580
NPT3731 Individual Protein Free fatty acid receptor 2 Homo sapiens IC50 = 130000 nM 20005104
NPT32 Organism Mus musculus Mus musculus LD50 = 5100 mg/kg 19465932
NPT113 Cell Line RAW264.7 Mus musculus LD50 > 0.01 nM 21903399
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 77606.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 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 NPC181153 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
0.85 High Similarity NPC68873
0.8333 Intermediate Similarity NPC149209
0.8333 Intermediate Similarity NPC314668
0.8333 Intermediate Similarity NPC286233
0.8333 Intermediate Similarity NPC230726
0.7619 Intermediate Similarity NPC283245
0.76 Intermediate Similarity NPC3343
0.7407 Intermediate Similarity NPC61066
0.7407 Intermediate Similarity NPC292641
0.7407 Intermediate Similarity NPC151140
0.7407 Intermediate Similarity NPC174368
0.7407 Intermediate Similarity NPC122768
0.7407 Intermediate Similarity NPC104195
0.7308 Intermediate Similarity NPC320704
0.7143 Intermediate Similarity NPC241404
0.7143 Intermediate Similarity NPC320981
0.7083 Intermediate Similarity NPC203105
0.7083 Intermediate Similarity NPC8187
0.7037 Intermediate Similarity NPC236709
0.6897 Remote Similarity NPC307739
0.6897 Remote Similarity NPC280532
0.6897 Remote Similarity NPC328569
0.6897 Remote Similarity NPC212144
0.6897 Remote Similarity NPC76217
0.6818 Remote Similarity NPC137050
0.6818 Remote Similarity NPC7922
0.6667 Remote Similarity NPC14778
0.6667 Remote Similarity NPC175342
0.6552 Remote Similarity NPC16947
0.6552 Remote Similarity NPC198126
0.6538 Remote Similarity NPC28246
0.6538 Remote Similarity NPC41485
0.6538 Remote Similarity NPC32280
0.6522 Remote Similarity NPC37493
0.6452 Remote Similarity NPC307027
0.6452 Remote Similarity NPC127142
0.6452 Remote Similarity NPC217161
0.6452 Remote Similarity NPC7814
0.6296 Remote Similarity NPC166804
0.6296 Remote Similarity NPC211250
0.625 Remote Similarity NPC316685
0.625 Remote Similarity NPC168052
0.625 Remote Similarity NPC250870
0.625 Remote Similarity NPC191084
0.625 Remote Similarity NPC260610
0.6154 Remote Similarity NPC110107
0.6129 Remote Similarity NPC328710
0.6129 Remote Similarity NPC125575
0.6129 Remote Similarity NPC18224
0.6129 Remote Similarity NPC114517
0.6087 Remote Similarity NPC171188
0.6071 Remote Similarity NPC143211
0.6061 Remote Similarity NPC21290
0.6061 Remote Similarity NPC5505
0.6061 Remote Similarity NPC9294
0.6061 Remote Similarity NPC155263
0.6061 Remote Similarity NPC116709
0.6061 Remote Similarity NPC272614
0.5926 Remote Similarity NPC3693
0.5926 Remote Similarity NPC165122
0.5882 Remote Similarity NPC158179
0.5882 Remote Similarity NPC317945
0.5882 Remote Similarity NPC206924
0.5882 Remote Similarity NPC252843
0.5882 Remote Similarity NPC109026
0.5862 Remote Similarity NPC316272
0.5862 Remote Similarity NPC55956
0.5862 Remote Similarity NPC20903
0.5769 Remote Similarity NPC102686
0.5769 Remote Similarity NPC307812
0.5769 Remote Similarity NPC23508
0.5758 Remote Similarity NPC325165
0.5758 Remote Similarity NPC317203
0.5714 Remote Similarity NPC73245
0.5714 Remote Similarity NPC127134
0.5714 Remote Similarity NPC201132
0.5714 Remote Similarity NPC325454
0.5714 Remote Similarity NPC259649
0.5714 Remote Similarity NPC38930
0.5667 Remote Similarity NPC180423
0.5667 Remote Similarity NPC248139
0.5667 Remote Similarity NPC127696
0.5667 Remote Similarity NPC270334

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC181153 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 NPD8201 Phase 2
0.85 High Similarity NPD8200 Phase 2
0.85 High Similarity NPD7364 Approved
0.8333 Intermediate Similarity NPD8189 Approved
0.7391 Intermediate Similarity NPD8615 Phase 2
0.7391 Intermediate Similarity NPD8616 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8590 Approved
0.7037 Intermediate Similarity NPD8594 Approved
0.7037 Intermediate Similarity NPD8593 Approved
0.7 Intermediate Similarity NPD47 Approved
0.7 Intermediate Similarity NPD7363 Approved
0.7 Intermediate Similarity NPD48 Approved
0.7 Intermediate Similarity NPD49 Approved
0.7 Intermediate Similarity NPD7362 Approved
0.7 Intermediate Similarity NPD50 Approved
0.7 Intermediate Similarity NPD7365 Approved
0.7 Intermediate Similarity NPD105 Approved
0.6897 Remote Similarity NPD8205 Approved
0.6897 Remote Similarity NPD8202 Approved
0.6786 Remote Similarity NPD8617 Approved
0.6786 Remote Similarity NPD8619 Approved
0.6667 Remote Similarity NPD8190 Phase 2
0.6552 Remote Similarity NPD8204 Approved
0.6552 Remote Similarity NPD55 Approved
0.6552 Remote Similarity NPD8206 Approved
0.6552 Remote Similarity NPD8618 Approved
0.6552 Remote Similarity NPD8203 Approved
0.6552 Remote Similarity NPD54 Approved
0.6452 Remote Similarity NPD8857 Approved
0.6071 Remote Similarity NPD106 Approved
0.6071 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8210 Phase 3
0.6061 Remote Similarity NPD8211 Approved
0.6 Remote Similarity NPD8191 Clinical (unspecified phase)
0.5926 Remote Similarity NPD8188 Approved
0.5926 Remote Similarity NPD8592 Approved
0.5926 Remote Similarity NPD8591 Approved
0.5862 Remote Similarity NPD8187 Phase 3
0.5758 Remote Similarity NPD8596 Approved
0.5714 Remote Similarity NPD8989 Approved
0.5667 Remote Similarity NPD62 Approved

Structure

External Identifiers

PubChem CID   1032
ChEMBL   CHEMBL14021
ZINC  

Physicochemical Properties

Molecular Weight:  74.04
ALogP:  -0.1537
MLogP:  1.57
XLogP:  0.173
# Rotatable Bonds:  3
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

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