Natural Product: NPC283245

Natural Product ID:  NPC283245
Common Name:   Ethaneperoxoic Acid
IUPAC Name:   ethaneperoxoic acid
Synonyms:   Peracetic Acid
Molecular Formula:   C2H4O3
Standard InCHIKey:  KFSLWBXXFJQRDL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
Canonical SMILES:  CC(=O)OO
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
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Ki = 17000000 nM 18595691
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 88 % 18595691
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 49 % 18595691
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 10 % 18595691
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 73 % 18595691
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 29 % 18595691
NPT2 Others Unspecified Potency 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2683.2 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 NPC283245 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
0.8889 High Similarity NPC68873
0.7895 Intermediate Similarity NPC137050
0.7619 Intermediate Similarity NPC181153
0.75 Intermediate Similarity NPC37493
0.7143 Intermediate Similarity NPC260610
0.7 Intermediate Similarity NPC7922
0.6522 Remote Similarity NPC23508
0.6522 Remote Similarity NPC8187
0.6522 Remote Similarity NPC203105
0.64 Remote Similarity NPC286233
0.64 Remote Similarity NPC230726
0.64 Remote Similarity NPC149209
0.64 Remote Similarity NPC314668
0.625 Remote Similarity NPC110107
0.6 Remote Similarity NPC3693
0.6 Remote Similarity NPC41485
0.6 Remote Similarity NPC28246
0.6 Remote Similarity NPC32280
0.6 Remote Similarity NPC165122
0.5926 Remote Similarity NPC316272
0.5909 Remote Similarity NPC173862
0.5833 Remote Similarity NPC307812
0.5833 Remote Similarity NPC102686
0.5769 Remote Similarity NPC166804
0.5769 Remote Similarity NPC201132
0.5769 Remote Similarity NPC3343
0.5769 Remote Similarity NPC127134
0.5769 Remote Similarity NPC211250
0.5714 Remote Similarity NPC122768
0.5714 Remote Similarity NPC151140
0.5714 Remote Similarity NPC61066
0.5714 Remote Similarity NPC174368
0.5714 Remote Similarity NPC292641
0.5714 Remote Similarity NPC104195
0.56 Remote Similarity NPC158994

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC283245 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
0.8889 High Similarity NPD7364 Approved
0.8235 Intermediate Similarity NPD49 Approved
0.8235 Intermediate Similarity NPD7363 Approved
0.8235 Intermediate Similarity NPD48 Approved
0.8235 Intermediate Similarity NPD50 Approved
0.8235 Intermediate Similarity NPD105 Approved
0.8235 Intermediate Similarity NPD7365 Approved
0.8235 Intermediate Similarity NPD7362 Approved
0.8235 Intermediate Similarity NPD47 Approved
0.7895 Intermediate Similarity NPD8200 Phase 2
0.7619 Intermediate Similarity NPD8201 Phase 2
0.6818 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6818 Remote Similarity NPD8615 Phase 2
0.64 Remote Similarity NPD8189 Approved
0.6087 Remote Similarity NPD8190 Phase 2
0.5909 Remote Similarity NPD7357 Approved
0.5909 Remote Similarity NPD7356 Approved
0.5769 Remote Similarity NPD8989 Approved

Structure

External Identifiers

PubChem CID   6585
ChEMBL   CHEMBL444965
ZINC  

Physicochemical Properties

Molecular Weight:  76.02
ALogP:  -0.5415
MLogP:  1.35
XLogP:  -0.579
# Rotatable Bonds:  3
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Biological Activities  
Similar NPs/Drugs