Natural Product: NPC107877

Natural Product ID:  NPC107877
Common Name:   Trans,Trans-Muconic Acid
IUPAC Name:   (2E,4E)-hexa-2,4-dienedioic acid
Synonyms:   Trans,Trans-Muconic Acid
Molecular Formula:   C6H6O4
Standard InCHIKey:  TXXHDPDFNKHHGW-ZPUQHVIOSA-N
Standard InCHI:  InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
Canonical SMILES:  OC(=O)/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
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[17095285]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[24029555]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus IC50 = 110 nM 22047800

  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 NPC107877 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 NPC63598
0.9118 High Similarity NPC224651
0.9118 High Similarity NPC98098
0.8857 High Similarity NPC297363
0.8857 High Similarity NPC60675
0.825 Intermediate Similarity NPC102879
0.7949 Intermediate Similarity NPC298413
0.7941 Intermediate Similarity NPC323552
0.775 Intermediate Similarity NPC8270
0.7647 Intermediate Similarity NPC20903
0.7632 Intermediate Similarity NPC308418
0.7561 Intermediate Similarity NPC221250
0.7381 Intermediate Similarity NPC41409
0.7234 Intermediate Similarity NPC43053
0.7021 Intermediate Similarity NPC221467
0.6957 Remote Similarity NPC128520
0.6667 Remote Similarity NPC147824
0.6667 Remote Similarity NPC217161
0.6538 Remote Similarity NPC51846
0.6512 Remote Similarity NPC281043
0.6512 Remote Similarity NPC297608
0.65 Remote Similarity NPC122676
0.6458 Remote Similarity NPC137419
0.6458 Remote Similarity NPC313553
0.6458 Remote Similarity NPC126184
0.6458 Remote Similarity NPC122212
0.6383 Remote Similarity NPC87137
0.6304 Remote Similarity NPC304079
0.6304 Remote Similarity NPC6963
0.6296 Remote Similarity NPC189700
0.625 Remote Similarity NPC90490
0.625 Remote Similarity NPC310810
0.6226 Remote Similarity NPC472808
0.6226 Remote Similarity NPC324224
0.6136 Remote Similarity NPC250954
0.6122 Remote Similarity NPC82446
0.6071 Remote Similarity NPC98519
0.6053 Remote Similarity NPC280312
0.6042 Remote Similarity NPC308331
0.6 Remote Similarity NPC144407
0.587 Remote Similarity NPC169098
0.5862 Remote Similarity NPC77891
0.5854 Remote Similarity NPC146507
0.5849 Remote Similarity NPC218486
0.5849 Remote Similarity NPC474127
0.5818 Remote Similarity NPC294938
0.5818 Remote Similarity NPC129150
0.5789 Remote Similarity NPC130953
0.5778 Remote Similarity NPC203382
0.5714 Remote Similarity NPC223679
0.5714 Remote Similarity NPC254095
0.5714 Remote Similarity NPC34416
0.5641 Remote Similarity NPC8466
0.5636 Remote Similarity NPC150717
0.5614 Remote Similarity NPC97570
0.5614 Remote Similarity NPC82465

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC107877 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
0.9118 High Similarity NPD8573 Approved
0.7647 Intermediate Similarity NPD8187 Phase 3
0.7 Intermediate Similarity NPD9115 Approved
0.6809 Remote Similarity NPD4220 Pre-registration
0.6316 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5745 Remote Similarity NPD9411 Phase 1

Structure

External Identifiers

PubChem CID   5356793
ChEMBL   CHEMBL1922185
ZINC  

Physicochemical Properties

Molecular Weight:  142.03
ALogP:  0.2426
MLogP:  1.68
XLogP:  -0.144
# Rotatable Bonds:  5
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  10

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs