Natural Product: NPC50047

Natural Product ID:  NPC50047
Common Name:   2-Amino-4-Methylenepentanedioic Acid
IUPAC Name:   (2R)-2-amino-4-methylidenepentanedioic acid
Synonyms:  
Molecular Formula:   C6H9NO4
Standard InCHIKey:  RCCMXKJGURLWPB-SCSAIBSYSA-N
Standard InCHI:  InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1
Canonical SMILES:  N[C@@H](C(=O)O)CC(=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
NPO25426 Arachis hypogaea Species Fabaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3082 Individual Protein Metabotropic glutamate receptor 4 Rattus norvegicus EC50 > 100000 nM 15801843

  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 NPC50047 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
0.7797 Intermediate Similarity NPC273330
0.7797 Intermediate Similarity NPC137958
0.7465 Intermediate Similarity NPC133700
0.7302 Intermediate Similarity NPC2801
0.6901 Remote Similarity NPC60424
0.6901 Remote Similarity NPC314221
0.6883 Remote Similarity NPC314680
0.6765 Remote Similarity NPC143722
0.6719 Remote Similarity NPC197087
0.6719 Remote Similarity NPC190184
0.6667 Remote Similarity NPC118459
0.6667 Remote Similarity NPC327698
0.6667 Remote Similarity NPC325985
0.6627 Remote Similarity NPC69374
0.6627 Remote Similarity NPC90476
0.6508 Remote Similarity NPC84636
0.6508 Remote Similarity NPC162620
0.6508 Remote Similarity NPC62045
0.6508 Remote Similarity NPC174246
0.6508 Remote Similarity NPC43204
0.6508 Remote Similarity NPC226027
0.6508 Remote Similarity NPC245027
0.6479 Remote Similarity NPC88898
0.6479 Remote Similarity NPC106216
0.6462 Remote Similarity NPC189178
0.6462 Remote Similarity NPC263065
0.6438 Remote Similarity NPC188231
0.6438 Remote Similarity NPC222327
0.6418 Remote Similarity NPC38463
0.6393 Remote Similarity NPC329263
0.6377 Remote Similarity NPC321536
0.6353 Remote Similarity NPC202056
0.6351 Remote Similarity NPC7392
0.6351 Remote Similarity NPC98329
0.6349 Remote Similarity NPC93081
0.6349 Remote Similarity NPC140872
0.6301 Remote Similarity NPC325534
0.6269 Remote Similarity NPC322573
0.625 Remote Similarity NPC316231
0.625 Remote Similarity NPC112890
0.625 Remote Similarity NPC324825
0.6119 Remote Similarity NPC183845
0.6119 Remote Similarity NPC279661
0.6061 Remote Similarity NPC15129
0.6056 Remote Similarity NPC68974
0.6027 Remote Similarity NPC289691
0.6 Remote Similarity NPC326992
0.6 Remote Similarity NPC121517
0.6 Remote Similarity NPC168375
0.5978 Remote Similarity NPC40663
0.5968 Remote Similarity NPC132307
0.5968 Remote Similarity NPC325097
0.5968 Remote Similarity NPC126925
0.5946 Remote Similarity NPC325597
0.5946 Remote Similarity NPC174304
0.5932 Remote Similarity NPC18188
0.5806 Remote Similarity NPC276294
0.5806 Remote Similarity NPC167986
0.5806 Remote Similarity NPC291186
0.5797 Remote Similarity NPC154626
0.5789 Remote Similarity NPC118524
0.5775 Remote Similarity NPC190385
0.5714 Remote Similarity NPC319046
0.5714 Remote Similarity NPC323974
0.5694 Remote Similarity NPC327748
0.5694 Remote Similarity NPC316826
0.5694 Remote Similarity NPC321468
0.5694 Remote Similarity NPC317143
0.5676 Remote Similarity NPC327252
0.5641 Remote Similarity NPC126779
0.5634 Remote Similarity NPC278209
0.5634 Remote Similarity NPC318260
0.5634 Remote Similarity NPC317147
0.5625 Remote Similarity NPC285322
0.5625 Remote Similarity NPC208793
0.5616 Remote Similarity NPC329564
0.5616 Remote Similarity NPC327170

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC50047 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
0.8529 High Similarity NPD9109 Discontinued
0.7797 Intermediate Similarity NPD8871 Approved
0.7797 Intermediate Similarity NPD8872 Phase 3
0.7581 Intermediate Similarity NPD8971 Approved
0.7541 Intermediate Similarity NPD8851 Phase 1
0.6719 Remote Similarity NPD8785 Approved
0.6528 Remote Similarity NPD9201 Clinical (unspecified phase)
0.6508 Remote Similarity NPD9017 Approved
0.6508 Remote Similarity NPD9018 Approved
0.6471 Remote Similarity NPD9433 Approved
0.6462 Remote Similarity NPD9204 Approved
0.6462 Remote Similarity NPD9205 Approved
0.6438 Remote Similarity NPD9421 Phase 1
0.6351 Remote Similarity NPD9137 Approved
0.6349 Remote Similarity NPD8809 Approved
0.6349 Remote Similarity NPD8808 Approved
0.6301 Remote Similarity NPD8952 Approved
0.625 Remote Similarity NPD9044 Approved
0.625 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6 Remote Similarity NPD1429 Clinical (unspecified phase)
0.5968 Remote Similarity NPD8798 Approved
0.5946 Remote Similarity NPD348 Approved
0.5932 Remote Similarity NPD8623 Phase 1
0.5806 Remote Similarity NPD8805 Approved
0.5806 Remote Similarity NPD8804 Approved
0.5789 Remote Similarity NPD886 Clinical (unspecified phase)
0.5775 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5753 Remote Similarity NPD574 Approved
0.5714 Remote Similarity NPD8979 Approved
0.5714 Remote Similarity NPD4241 Registered
0.5714 Remote Similarity NPD337 Discontinued
0.5714 Remote Similarity NPD8980 Approved
0.5714 Remote Similarity NPD9019 Approved
0.5714 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5692 Remote Similarity NPD8850 Approved
0.5676 Remote Similarity NPD575 Clinical (unspecified phase)
0.5641 Remote Similarity NPD4242 Approved
0.5625 Remote Similarity NPD8610 Approved

Structure

External Identifiers

PubChem CID   7282388
ChEMBL   CHEMBL38924
ZINC  

Physicochemical Properties

Molecular Weight:  159.05
ALogP:  -0.8123
MLogP:  1.57
XLogP:  -3.234
# Rotatable Bonds:  7
Polar Surface Area:  100.62
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  11

Download Data

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Similar NPs/Drugs