Natural Product: NPC63598

Natural Product ID:  NPC63598
Common Name:   Sorbic Acid
IUPAC Name:   (2E,4E)-hexa-2,4-dienoic acid
Synonyms:   E200; Sorbic Acid
Molecular Formula:   C6H8O2
Standard InCHIKey:  WSWCOQWTEOXDQX-MQQKCMAXSA-N
Standard InCHI:  InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Canonical SMILES:  C/C=C/C=C/C(=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
NPO29720 Dianthi herba NA NA NA TCMSP*
NPO29551 Mori fructus NA NA NA TCMSP*
NPO29577 Arecae semen NA NA NA TCMSP*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 112201845.4 nM 17869511
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 141253754.5 nM 17869511
NPT19 Organism Escherichia coli Escherichia coli MIC = 177827941 nM 17869511
NPT20 Organism Candida albicans Candida albicans MIC = 112201845.4 nM 17869511
NPT21 Organism Aspergillus niger Aspergillus niger MIC = 125892541.2 nM 17869511
NPT664 Protein Family Histone deacetylase Homo sapiens Activity = 91 % 19520580
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 39810.7 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus IC50 = 210 nM 21388814
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 22.4 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 183.6 nM PubChem BioAssay data set
NPT774 Organism Zygosaccharomyces bailii Zygosaccharomyces bailii MIC = 1600 ug/ml 15969495
NPT774 Organism Zygosaccharomyces bailii Zygosaccharomyces bailii MFC = 800 ug/ml 15969495
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MFC = 3200 ug/ml 12083872
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MFC = 1600 ug/ml 12083872
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC > 1600 ug/ml 12083872
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 800 ug/ml 12083872
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 400 ug/ml 12083872
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27056.3 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 194.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48966.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30357.7 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 NPC63598 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
0.9167 High Similarity NPC107877
0.9143 High Similarity NPC60675
0.9143 High Similarity NPC297363
0.8974 High Similarity NPC102879
0.8462 Intermediate Similarity NPC8270
0.8378 Intermediate Similarity NPC308418
0.8333 Intermediate Similarity NPC224651
0.8333 Intermediate Similarity NPC98098
0.825 Intermediate Similarity NPC221250
0.775 Intermediate Similarity NPC298413
0.7619 Intermediate Similarity NPC41409
0.7609 Intermediate Similarity NPC221467
0.7556 Intermediate Similarity NPC128520
0.7447 Intermediate Similarity NPC43053
0.7429 Intermediate Similarity NPC20903
0.7222 Intermediate Similarity NPC323552
0.7143 Intermediate Similarity NPC297608
0.7021 Intermediate Similarity NPC126184
0.6923 Remote Similarity NPC217161
0.6889 Remote Similarity NPC6963
0.6889 Remote Similarity NPC304079
0.6809 Remote Similarity NPC90490
0.6744 Remote Similarity NPC250954
0.6744 Remote Similarity NPC281043
0.6731 Remote Similarity NPC324224
0.6731 Remote Similarity NPC472808
0.6667 Remote Similarity NPC82446
0.6667 Remote Similarity NPC144407
0.6596 Remote Similarity NPC87137
0.6596 Remote Similarity NPC308331
0.6512 Remote Similarity NPC147824
0.65 Remote Similarity NPC146507
0.65 Remote Similarity NPC310810
0.6481 Remote Similarity NPC189700
0.6346 Remote Similarity NPC474127
0.6346 Remote Similarity NPC218486
0.6341 Remote Similarity NPC122676
0.625 Remote Similarity NPC130953
0.619 Remote Similarity NPC65353
0.6111 Remote Similarity NPC51846
0.6098 Remote Similarity NPC63354
0.6047 Remote Similarity NPC8416
0.6038 Remote Similarity NPC322461
0.6034 Remote Similarity NPC77891
0.6034 Remote Similarity NPC473737
0.6 Remote Similarity NPC137419
0.6 Remote Similarity NPC234084
0.6 Remote Similarity NPC203382
0.6 Remote Similarity NPC129150
0.6 Remote Similarity NPC313553
0.6 Remote Similarity NPC122212
0.6 Remote Similarity NPC294938
0.5965 Remote Similarity NPC98519
0.5962 Remote Similarity NPC191643
0.5897 Remote Similarity NPC8466
0.5897 Remote Similarity NPC280312
0.5893 Remote Similarity NPC474084
0.5893 Remote Similarity NPC254095
0.5893 Remote Similarity NPC223679
0.5882 Remote Similarity NPC275316
0.5882 Remote Similarity NPC15789
0.5862 Remote Similarity NPC326645
0.5862 Remote Similarity NPC317177
0.5862 Remote Similarity NPC317025
0.5862 Remote Similarity NPC329416
0.5818 Remote Similarity NPC325977
0.5818 Remote Similarity NPC150717
0.5818 Remote Similarity NPC86948
0.5789 Remote Similarity NPC97570
0.5789 Remote Similarity NPC302564
0.5789 Remote Similarity NPC82465
0.5763 Remote Similarity NPC2328
0.575 Remote Similarity NPC242117
0.5745 Remote Similarity NPC57923
0.5741 Remote Similarity NPC478120
0.5738 Remote Similarity NPC255781
0.5738 Remote Similarity NPC146811
0.5714 Remote Similarity NPC135863
0.5714 Remote Similarity NPC249850
0.5714 Remote Similarity NPC472445
0.5714 Remote Similarity NPC245650
0.5714 Remote Similarity NPC283502
0.5714 Remote Similarity NPC44542
0.5714 Remote Similarity NPC293437
0.5714 Remote Similarity NPC270706
0.5714 Remote Similarity NPC250734
0.5652 Remote Similarity NPC323278
0.5645 Remote Similarity NPC254886
0.5636 Remote Similarity NPC478117
0.5636 Remote Similarity NPC173157
0.5625 Remote Similarity NPC270796
0.5614 Remote Similarity NPC471619
0.5614 Remote Similarity NPC21946
0.5614 Remote Similarity NPC34416
0.561 Remote Similarity NPC273054
0.56 Remote Similarity NPC128280

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC63598 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
0.8333 Intermediate Similarity NPD8573 Approved
0.7429 Intermediate Similarity NPD8187 Phase 3
0.7391 Intermediate Similarity NPD4220 Pre-registration
0.725 Intermediate Similarity NPD9115 Approved
0.6154 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5957 Remote Similarity NPD9411 Phase 1
0.5862 Remote Similarity NPD4191 Approved
0.5862 Remote Similarity NPD4194 Approved
0.5862 Remote Similarity NPD4192 Approved
0.5862 Remote Similarity NPD4193 Approved
0.5625 Remote Similarity NPD5326 Phase 3

Structure

External Identifiers

PubChem CID   643460
ChEMBL   CHEMBL250212
ZINC  

Physicochemical Properties

Molecular Weight:  112.05
ALogP:  1.0286
MLogP:  1.9
XLogP:  1.43
# Rotatable Bonds:  4
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs