Natural Product: NPC202056

Natural Product ID:  NPC202056
Common Name:   (S)-4-(2-Oxoethylidene)-1,2,3,4-Tetrahydropyridine-2,6-Dicarboxylic Acid
IUPAC Name:   (2S,4E)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Synonyms:  
Molecular Formula:   C9H9NO5
Standard InCHIKey:  YQDKULBMDMPFLH-FSRBREEPSA-N
Standard InCHI:  InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1
Canonical SMILES:  O=C/C=C/1C[C@H](NC(=C1)C(=O)O)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
NPO25583 Beta vulgaris Species Chenopodiaceae Eukaryota TCM_Taiwan*
NPO7507 Portulaca grandiflora Species Portulacaceae Eukaryota TCMID*
NPO27911 Celosia cristata Species Amaranthaceae Eukaryota TCMID*
NPO25583 Beta vulgaris Species Chenopodiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 2.7 equiv 22642551

  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 NPC202056 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
0.7216 Intermediate Similarity NPC313265
0.7108 Intermediate Similarity NPC7392
0.7108 Intermediate Similarity NPC98329
0.7059 Intermediate Similarity NPC133700
0.6747 Remote Similarity NPC4668
0.6747 Remote Similarity NPC133758
0.64 Remote Similarity NPC236322
0.6395 Remote Similarity NPC314221
0.6395 Remote Similarity NPC60424
0.6353 Remote Similarity NPC50047
0.6154 Remote Similarity NPC40663
0.6132 Remote Similarity NPC473364
0.6092 Remote Similarity NPC112312
0.6022 Remote Similarity NPC122471
0.6 Remote Similarity NPC305973
0.5929 Remote Similarity NPC298484
0.59 Remote Similarity NPC296589
0.5895 Remote Similarity NPC314680
0.5851 Remote Similarity NPC281154
0.5806 Remote Similarity NPC475610
0.5804 Remote Similarity NPC185929
0.5804 Remote Similarity NPC471259
0.58 Remote Similarity NPC475975
0.5795 Remote Similarity NPC66789
0.5743 Remote Similarity NPC90476
0.5743 Remote Similarity NPC69374
0.5728 Remote Similarity NPC320057
0.569 Remote Similarity NPC59249
0.5686 Remote Similarity NPC469861
0.5686 Remote Similarity NPC476141
0.5686 Remote Similarity NPC130436
0.5686 Remote Similarity NPC469860
0.568 Remote Similarity NPC473249
0.5657 Remote Similarity NPC226982
0.5657 Remote Similarity NPC277341
0.5648 Remote Similarity NPC471257
0.5638 Remote Similarity NPC26932
0.5612 Remote Similarity NPC157173

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC202056 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
0.7108 Intermediate Similarity NPD9137 Approved
0.5917 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5913 Remote Similarity NPD2090 Approved
0.5868 Remote Similarity NPD7623 Phase 3
0.5868 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5806 Remote Similarity NPD9109 Discontinued
0.5798 Remote Similarity NPD2099 Approved
0.5766 Remote Similarity NPD2905 Discontinued
0.5684 Remote Similarity NPD1452 Discontinued
0.568 Remote Similarity NPD7747 Phase 1
0.568 Remote Similarity NPD7746 Phase 1
0.566 Remote Similarity NPD2251 Approved
0.566 Remote Similarity NPD2252 Approved

Structure

External Identifiers

PubChem CID   5281176
ChEMBL   CHEMBL2062984
ZINC  

Physicochemical Properties

Molecular Weight:  211.05
ALogP:  -1.0006
MLogP:  1.79
XLogP:  -0.806
# Rotatable Bonds:  5
Polar Surface Area:  103.7
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  15

Download Data

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Similar NPs/Drugs