Natural Product: NPC323552

Natural Product ID:  NPC323552
Common Name:   Sodium Maleate
IUPAC Name:   disodium;(Z)-but-2-enedioate
Synonyms:   Sodium Maleate
Molecular Formula:   C4H4O4.2Na
Standard InCHIKey:  MSJMDZAOKORVFC-UAIGNFCESA-L
Standard InCHI:  InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-;;
Canonical SMILES:  [O-]C(=O)/C=CC(=O)[O-].[Na+].[Na+]
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
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota Leaves PMID[10952545]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO4011 Chlamydomonas reinhardtii Species Chlamydomonadaceae Eukaryota PMID[25515814]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 989000 nM 19297172
NPT2 Others Unspecified Ki = 8700 nM 19297172
NPT1148 Individual Protein Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) Ki = 8600 nM 19297172

  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 NPC323552 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
0.871 High Similarity NPC224651
0.871 High Similarity NPC98098
0.7941 Intermediate Similarity NPC107877
0.7879 Intermediate Similarity NPC60675
0.7879 Intermediate Similarity NPC297363
0.7879 Intermediate Similarity NPC122676
0.75 Intermediate Similarity NPC298413
0.7297 Intermediate Similarity NPC281043
0.7222 Intermediate Similarity NPC63598
0.7097 Intermediate Similarity NPC20903
0.7027 Intermediate Similarity NPC147824
0.6923 Remote Similarity NPC41409
0.6842 Remote Similarity NPC8270
0.6842 Remote Similarity NPC250954
0.6842 Remote Similarity NPC297608
0.6667 Remote Similarity NPC308418
0.6667 Remote Similarity NPC221250
0.65 Remote Similarity NPC102879
0.6216 Remote Similarity NPC65353
0.5882 Remote Similarity NPC8466
0.5882 Remote Similarity NPC280312
0.5833 Remote Similarity NPC304788
0.5789 Remote Similarity NPC9290
0.5778 Remote Similarity NPC90490
0.5745 Remote Similarity NPC43053
0.5676 Remote Similarity NPC217161
0.5676 Remote Similarity NPC310810
0.5676 Remote Similarity NPC63354
0.5652 Remote Similarity NPC122212
0.5652 Remote Similarity NPC137419
0.5652 Remote Similarity NPC82446
0.561 Remote Similarity NPC203382

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC323552 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
0.871 High Similarity NPD8573 Approved
0.7941 Intermediate Similarity NPD9115 Approved
0.7188 Intermediate Similarity NPD9114 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD8187 Phase 3

Structure

External Identifiers

PubChem CID   6364608
ChEMBL   CHEMBL449139
ZINC  

Physicochemical Properties

Molecular Weight:  114.00
ALogP:  -1.5808
MLogP:  1.46
XLogP:  -1.378
# Rotatable Bonds:  4
Polar Surface Area:  80.26
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs