Natural Product: NPC274499

Natural Product ID:  NPC274499
Common Name:   (2S)-1,1-Dimethylpyrrolidin-1-Ium-2-Carboxylate
IUPAC Name:   (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Synonyms:  
Molecular Formula:   C7H13NO2
Standard InCHIKey:  CMUNUTVVOOHQPW-LURJTMIESA-N
Standard InCHI:  InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Canonical SMILES:  [O-]C(=O)[C@@H]1CCC[N+]1(C)C
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
NPO26487 Tinospora smilacina Species Menispermaceae Eukaryota UNPD*
NPO5634 Wallago attu Species Siluridae Eukaryota UNPD*
NPO9523 Nephroma antarcticum Species Nephromataceae Eukaryota UNPD*
NPO18027 Oreosolen wattii Species Scrophulariaceae Eukaryota UNPD*
NPO16620 Malus asiatica Species Rosaceae Eukaryota UNPD*
NPO12559 Mikania obtusata Species Asteraceae Eukaryota UNPD*
NPO14698 Phyllospongia madagascarensis Species Thorectidae Eukaryota UNPD*
NPO13698.3 Achillea millefolium var. lanulosa Varieties Asteraceae Eukaryota UNPD*
NPO17945 Arachniodes dimorphophylla Species Dryopteridaceae Eukaryota UNPD*
NPO17637 Pimpinella saxifraga Species Apiaceae Eukaryota UNPD*
NPO17029 Tridacna gigas Species Tridacnidae Eukaryota UNPD*
NPO28626 Isodon rubescens Species Lamiaceae Eukaryota UNPD*
NPO9428 Annona rensoniana Species Annonaceae Eukaryota UNPD*
NPO18962 Actinobacillus pleuropneumoniae Species Pasteurellaceae Bacteria UNPD*
NPO22739 Uvaria ovata Species Annonaceae Eukaryota UNPD*
NPO17100 Artemisia vachanica Species Asteraceae Eukaryota UNPD*
NPO6939 Vatica diospyroides Species Dipterocarpaceae Eukaryota UNPD*
NPO15667 Ligularia platyglossa Species Asteraceae Eukaryota UNPD*
NPO27546 Phlegmariurus phlegmaria Species Lycopodiaceae Eukaryota UNPD*
NPO20361 Scorodophloeus zenkeri Species Fabaceae Eukaryota UNPD*
NPO12733 Pentapora fascialis Species Bitectiporidae Eukaryota UNPD*
NPO13422 Amoora yunnanensis NA NA NA UNPD*
NPO18227 Osteospermum spinescens Species Asteraceae Eukaryota UNPD*
NPO16253 Rapanea myricoides Species Primulaceae Eukaryota UNPD*
NPO16660 Phomopsis archeri Species Valsaceae Eukaryota UNPD*
NPO2589 Solanum bahamense Species Solanaceae Eukaryota UNPD*
NPO8524 Pithecellobium clypearia Species Fabaceae Eukaryota UNPD*
NPO11420 Dolichospermum affine Species Aphanizomenonaceae Bacteria UNPD*
NPO17175 Lasiocephalus ovatus Species Asteraceae Eukaryota UNPD*
NPO13180 Jasminum officinale Species Oleaceae Eukaryota UNPD*
NPO17327 Cotoneaster orbicularis Species Rosaceae Eukaryota UNPD*
NPO15814 Rhodiola krylovii Species Crassulaceae Eukaryota UNPD*
NPO11020 Streptomyces purpeofuscus Species Streptomycetaceae Bacteria UNPD*
NPO15079 Polygala myrtifolia Species Polygalaceae Eukaryota UNPD*
NPO11559 Betula mandshurica Species Betulaceae Eukaryota UNPD*
NPO10436 Aristolochia maxima Species Aristolochiaceae Eukaryota UNPD*
NPO17870 Euphorbia ferganensis Species Euphorbiaceae Eukaryota UNPD*
NPO15964 Tropiometra afra Species Tropiometridae Eukaryota UNPD*
NPO17739 Macrotyloma axillare Species Fabaceae Eukaryota UNPD*
NPO21802 Julocroton camporum NA NA NA UNPD*
NPO11925 Mola mola Species Molidae Eukaryota UNPD*
NPO17244 Montrouziera sphaeroidea Species Clusiaceae Eukaryota UNPD*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO22469 Tropaeolum speciosum Species Tropaeolaceae Eukaryota UNPD*
NPO9518 Gardenia jasminoides Species Rubiaceae Eukaryota UNPD*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO17355 Bischofia trifoliata Species Phyllanthaceae Eukaryota UNPD*
NPO17790 Trigonostemon reidioides Species Euphorbiaceae Eukaryota UNPD*
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota TM-MC*
NPO18484 Mycetinis scorodonius Species Omphalotaceae Eukaryota UNPD*
NPO23258 Phyllanthus assamicus Species Phyllanthaceae Eukaryota UNPD*
NPO1148 Phalium undulatum Species Cassidae Eukaryota UNPD*
NPO13856 Bergenia purpurascens Species Saxifragaceae Eukaryota UNPD*
NPO22824 Heliotropium crassifolium Species Heliotropiaceae Eukaryota UNPD*
NPO11831 Achillea collina Species Asteraceae Eukaryota UNPD*
NPO16510 Ganoderma australe Species Ganodermataceae Eukaryota UNPD*
NPO17706 Caragana tibetica Species Fabaceae Eukaryota UNPD*
NPO2733 Sarcomelicope argyrophylla Species Rutaceae Eukaryota UNPD*
NPO14408 Chrysolina fastuosa Species Chrysomelidae Eukaryota UNPD*
NPO12340 Plenodomus wasabiae Species Leptosphaeriaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[8068711]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[22308371]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota Aerial parts PMID[24704554]
NPO16374 Crataegus sinaica Species Rosaceae Eukaryota UNPD*
NPO18709 Discaria crenata Species Rhamnaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 39810.7 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 NPC274499 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
1.0 High Similarity NPC8488
1.0 High Similarity NPC333075
0.8136 Intermediate Similarity NPC160661
0.8036 Intermediate Similarity NPC302003
0.8036 Intermediate Similarity NPC245346
0.8036 Intermediate Similarity NPC11433
0.7705 Intermediate Similarity NPC287693
0.7619 Intermediate Similarity NPC322274
0.7059 Intermediate Similarity NPC327272
0.7031 Intermediate Similarity NPC78312
0.7031 Intermediate Similarity NPC221764
0.7031 Intermediate Similarity NPC135539
0.7031 Intermediate Similarity NPC196359
0.6912 Remote Similarity NPC320221
0.6818 Remote Similarity NPC15864
0.6462 Remote Similarity NPC472609
0.6452 Remote Similarity NPC268927
0.6452 Remote Similarity NPC276928
0.6452 Remote Similarity NPC64250
0.6429 Remote Similarity NPC93081
0.6429 Remote Similarity NPC140872
0.6393 Remote Similarity NPC278209
0.6308 Remote Similarity NPC57420
0.625 Remote Similarity NPC118429
0.62 Remote Similarity NPC229838
0.6182 Remote Similarity NPC327698
0.6182 Remote Similarity NPC118459
0.6164 Remote Similarity NPC59867
0.6119 Remote Similarity NPC128005
0.6119 Remote Similarity NPC84182
0.6087 Remote Similarity NPC133183
0.6061 Remote Similarity NPC226453
0.6061 Remote Similarity NPC103130
0.6042 Remote Similarity NPC59650
0.5972 Remote Similarity NPC209156
0.5972 Remote Similarity NPC256312
0.5972 Remote Similarity NPC266888
0.5972 Remote Similarity NPC161774
0.5938 Remote Similarity NPC319991
0.5915 Remote Similarity NPC196007
0.5915 Remote Similarity NPC76297
0.5915 Remote Similarity NPC214532
0.5909 Remote Similarity NPC243964
0.5902 Remote Similarity NPC183845
0.5902 Remote Similarity NPC279661
0.5882 Remote Similarity NPC327985
0.5875 Remote Similarity NPC69374
0.5875 Remote Similarity NPC90476
0.5854 Remote Similarity NPC322966
0.5844 Remote Similarity NPC475542
0.5833 Remote Similarity NPC322946
0.5818 Remote Similarity NPC276294
0.5806 Remote Similarity NPC275727
0.5763 Remote Similarity NPC226027
0.5763 Remote Similarity NPC245027
0.5763 Remote Similarity NPC316231
0.5763 Remote Similarity NPC112890
0.5763 Remote Similarity NPC43204
0.5763 Remote Similarity NPC174246
0.5763 Remote Similarity NPC62045
0.5763 Remote Similarity NPC84636
0.5763 Remote Similarity NPC162620
0.5763 Remote Similarity NPC324825
0.5738 Remote Similarity NPC189178
0.5738 Remote Similarity NPC471607
0.5738 Remote Similarity NPC263065
0.5714 Remote Similarity NPC107224
0.5714 Remote Similarity NPC198301
0.5714 Remote Similarity NPC476019
0.569 Remote Similarity NPC101249
0.566 Remote Similarity NPC234196
0.5616 Remote Similarity NPC29326
0.5606 Remote Similarity NPC177191

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC274499 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
0.8036 Intermediate Similarity NPD8865 Approved
0.75 Intermediate Similarity NPD9649 Approved
0.7231 Intermediate Similarity NPD2220 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD8868 Approved
0.6429 Remote Similarity NPD8809 Approved
0.6429 Remote Similarity NPD8808 Approved
0.6364 Remote Similarity NPD2271 Phase 3
0.625 Remote Similarity NPD9014 Approved
0.623 Remote Similarity NPD4281 Clinical (unspecified phase)
0.6061 Remote Similarity NPD9045 Approved
0.6061 Remote Similarity NPD9047 Approved
0.6061 Remote Similarity NPD9048 Approved
0.6061 Remote Similarity NPD9046 Phase 3
0.6042 Remote Similarity NPD8799 Approved
0.6042 Remote Similarity NPD8795 Approved
0.6042 Remote Similarity NPD8796 Approved
0.6034 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6029 Remote Similarity NPD9231 Phase 3
0.6029 Remote Similarity NPD9233 Phase 3
0.6029 Remote Similarity NPD9232 Phase 2
0.6 Remote Similarity NPD617 Approved
0.5974 Remote Similarity NPD1125 Discovery
0.5965 Remote Similarity NPD8973 Approved
0.5965 Remote Similarity NPD8972 Approved
0.5844 Remote Similarity NPD7763 Phase 2
0.5844 Remote Similarity NPD7762 Phase 2
0.5833 Remote Similarity NPD9441 Phase 2
0.5823 Remote Similarity NPD9577 Approved
0.58 Remote Similarity NPD8800 Approved
0.5775 Remote Similarity NPD2696 Approved
0.5775 Remote Similarity NPD2697 Approved
0.5775 Remote Similarity NPD2694 Approved
0.5775 Remote Similarity NPD2695 Approved
0.5763 Remote Similarity NPD9044 Approved
0.5763 Remote Similarity NPD9018 Approved
0.5763 Remote Similarity NPD9017 Approved
0.5738 Remote Similarity NPD9204 Approved
0.5738 Remote Similarity NPD9205 Approved
0.5714 Remote Similarity NPD2682 Approved
0.5714 Remote Similarity NPD4261 Phase 1
0.569 Remote Similarity NPD8866 Approved
0.569 Remote Similarity NPD8867 Approved
0.5679 Remote Similarity NPD7760 Phase 2
0.5679 Remote Similarity NPD7759 Phase 2
0.5625 Remote Similarity NPD9425 Approved

Structure

External Identifiers

PubChem CID   115244
ChEMBL   CHEMBL1456892
ZINC  

Physicochemical Properties

Molecular Weight:  143.09
ALogP:  -2.8784
MLogP:  1.9
XLogP:  -0.618
# Rotatable Bonds:  4
Polar Surface Area:  40.13
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

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