Natural Product: NPC57846

Natural Product ID:  NPC57846
Common Name:   2,5-Imino-1,2,5-Trideoxy-D-Mannitol
IUPAC Name:   (2R,3R,4R,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
Synonyms:   6-Deoxy-DMDP
Molecular Formula:   C6H13NO3
Standard InCHIKey:  YRBKDBZXOAEMOT-KVTDHHQDSA-N
Standard InCHI:  InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1
Canonical SMILES:  OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)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
NPO25301 Angylocalyx pynaertii Species Fabaceae Eukaryota Seeds PMID[8229017]
NPO25301 Angylocalyx pynaertii Species Fabaceae Eukaryota pods PMID[11858756]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 160000 nM 20483609
NPT6626 Individual Protein Beta-mannosidase Aspergillus niger Inhibition = 50 % Open TG-GATES in vivo data: Biochemistry
NPT2 Others Unspecified IC50 = 270000 nM 19007285
NPT2 Others Unspecified Inhibition < 50 % 9358638
NPT506 Individual Protein Beta-mannosidase Rattus norvegicus IC50 = 93000 nM PubChem BioAssay data set
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 50 % Open TG-GATES in vivo data: Biochemistry
NPT671 Individual Protein Acidic alpha-glucosidase Rattus norvegicus Inhibition < 50 % Open TG-GATES in vivo data: Biochemistry
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 50 % 25847767
NPT2 Others Unspecified Inhibition < 50 % 21051535
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus IC50 = 150000 nM 22194678
NPT509 Individual Protein Beta-galactosidase Bos taurus IC50 = 30000 nM 22194678
NPT1131 Individual Protein Alpha-galactosidase Coffea arabica Inhibition < 50 % 27210430

  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 NPC57846 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 NPC30126
1.0 High Similarity NPC474014
0.9649 High Similarity NPC62507
0.9649 High Similarity NPC8087
0.9492 High Similarity NPC474928
0.9286 High Similarity NPC10262
0.9286 High Similarity NPC65832
0.9286 High Similarity NPC311668
0.9016 High Similarity NPC69798
0.9016 High Similarity NPC101746
0.9016 High Similarity NPC77191
0.9016 High Similarity NPC473952
0.9016 High Similarity NPC116377
0.875 High Similarity NPC473710
0.875 High Similarity NPC272396
0.875 High Similarity NPC475694
0.8333 Intermediate Similarity NPC193593
0.8333 Intermediate Similarity NPC137554
0.8333 Intermediate Similarity NPC143809
0.8333 Intermediate Similarity NPC299603
0.8333 Intermediate Similarity NPC285014
0.8333 Intermediate Similarity NPC255535
0.8333 Intermediate Similarity NPC28959
0.8333 Intermediate Similarity NPC76726
0.8333 Intermediate Similarity NPC290106
0.8209 Intermediate Similarity NPC474468
0.8167 Intermediate Similarity NPC204709
0.8125 Intermediate Similarity NPC315980
0.7966 Intermediate Similarity NPC275727
0.7937 Intermediate Similarity NPC2432
0.7937 Intermediate Similarity NPC150680
0.7937 Intermediate Similarity NPC22774
0.7937 Intermediate Similarity NPC306462
0.7937 Intermediate Similarity NPC69669
0.7937 Intermediate Similarity NPC218150
0.7846 Intermediate Similarity NPC303798
0.7846 Intermediate Similarity NPC286851
0.7727 Intermediate Similarity NPC59221
0.7692 Intermediate Similarity NPC471892
0.7692 Intermediate Similarity NPC223386
0.7692 Intermediate Similarity NPC142290
0.7692 Intermediate Similarity NPC471780
0.7692 Intermediate Similarity NPC198341
0.7692 Intermediate Similarity NPC75435
0.7612 Intermediate Similarity NPC266242
0.7612 Intermediate Similarity NPC254617
0.7612 Intermediate Similarity NPC306763
0.7612 Intermediate Similarity NPC74555
0.7576 Intermediate Similarity NPC12514
0.7576 Intermediate Similarity NPC294883
0.75 Intermediate Similarity NPC475715
0.75 Intermediate Similarity NPC473419
0.75 Intermediate Similarity NPC268922
0.75 Intermediate Similarity NPC475127
0.7463 Intermediate Similarity NPC184150
0.7463 Intermediate Similarity NPC141156
0.7424 Intermediate Similarity NPC233034
0.7391 Intermediate Similarity NPC163538
0.7391 Intermediate Similarity NPC115800
0.7353 Intermediate Similarity NPC474469
0.7353 Intermediate Similarity NPC471418
0.7286 Intermediate Similarity NPC476694
0.7286 Intermediate Similarity NPC476696
0.7286 Intermediate Similarity NPC476695
0.7206 Intermediate Similarity NPC221764
0.7206 Intermediate Similarity NPC78312
0.7206 Intermediate Similarity NPC196359
0.7206 Intermediate Similarity NPC135539
0.72 Intermediate Similarity NPC83248
0.72 Intermediate Similarity NPC100204
0.7188 Intermediate Similarity NPC170172
0.7143 Intermediate Similarity NPC165119
0.7143 Intermediate Similarity NPC8979
0.7101 Intermediate Similarity NPC34291
0.7101 Intermediate Similarity NPC126664
0.6866 Remote Similarity NPC17455
0.6857 Remote Similarity NPC171850
0.679 Remote Similarity NPC306838
0.6765 Remote Similarity NPC471419
0.6765 Remote Similarity NPC163134
0.6667 Remote Similarity NPC178263
0.6667 Remote Similarity NPC277072
0.662 Remote Similarity NPC107224
0.6615 Remote Similarity NPC293551
0.6508 Remote Similarity NPC123814
0.6479 Remote Similarity NPC129100
0.6479 Remote Similarity NPC322801
0.6479 Remote Similarity NPC291650
0.6463 Remote Similarity NPC469363
0.6429 Remote Similarity NPC160661
0.641 Remote Similarity NPC98750
0.6393 Remote Similarity NPC121062
0.6393 Remote Similarity NPC29222
0.6393 Remote Similarity NPC96966
0.6329 Remote Similarity NPC70574
0.6308 Remote Similarity NPC471423
0.6308 Remote Similarity NPC471442
0.6269 Remote Similarity NPC11433
0.6269 Remote Similarity NPC245346
0.6269 Remote Similarity NPC302003
0.625 Remote Similarity NPC474322
0.6232 Remote Similarity NPC314510
0.6176 Remote Similarity NPC233364
0.6176 Remote Similarity NPC471421
0.6173 Remote Similarity NPC36927
0.6173 Remote Similarity NPC271772
0.6133 Remote Similarity NPC306973
0.6119 Remote Similarity NPC471443
0.6119 Remote Similarity NPC471605
0.6081 Remote Similarity NPC223893
0.6053 Remote Similarity NPC185084
0.6049 Remote Similarity NPC219340
0.5972 Remote Similarity NPC41429
0.5972 Remote Similarity NPC472609
0.5915 Remote Similarity NPC145627
0.5867 Remote Similarity NPC15864
0.5862 Remote Similarity NPC275715
0.5857 Remote Similarity NPC319131
0.5823 Remote Similarity NPC477002
0.5823 Remote Similarity NPC3094
0.5823 Remote Similarity NPC244539
0.5789 Remote Similarity NPC327486
0.5789 Remote Similarity NPC327753
0.5789 Remote Similarity NPC223174
0.5769 Remote Similarity NPC126186
0.575 Remote Similarity NPC313762
0.5747 Remote Similarity NPC52533
0.5714 Remote Similarity NPC276928
0.5714 Remote Similarity NPC64250
0.5714 Remote Similarity NPC268927
0.5694 Remote Similarity NPC47333
0.5672 Remote Similarity NPC270041
0.5641 Remote Similarity NPC55274
0.5625 Remote Similarity NPC62293
0.5625 Remote Similarity NPC140327
0.5625 Remote Similarity NPC193872
0.5625 Remote Similarity NPC212008
0.5625 Remote Similarity NPC51055
0.561 Remote Similarity NPC150557

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC57846 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
0.7937 Intermediate Similarity NPD9026 Phase 2
0.7937 Intermediate Similarity NPD9029 Phase 3
0.7937 Intermediate Similarity NPD9028 Phase 2
0.7937 Intermediate Similarity NPD9027 Phase 3
0.7903 Intermediate Similarity NPD9239 Approved
0.7903 Intermediate Similarity NPD9240 Approved
0.7424 Intermediate Similarity NPD9440 Discontinued
0.7353 Intermediate Similarity NPD9444 Discontinued
0.7231 Intermediate Similarity NPD9024 Phase 2
0.7231 Intermediate Similarity NPD9022 Phase 2
0.7206 Intermediate Similarity NPD8868 Approved
0.7101 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.697 Remote Similarity NPD393 Approved
0.6818 Remote Similarity NPD9455 Approved
0.6543 Remote Similarity NPD9401 Discovery
0.6508 Remote Similarity NPD3215 Phase 1
0.6479 Remote Similarity NPD9033 Approved
0.6479 Remote Similarity NPD9031 Approved
0.6479 Remote Similarity NPD9032 Approved
0.6479 Remote Similarity NPD9030 Approved
0.6269 Remote Similarity NPD8865 Approved
0.6265 Remote Similarity NPD394 Phase 3
0.623 Remote Similarity NPD399 Approved
0.623 Remote Similarity NPD398 Approved
0.623 Remote Similarity NPD400 Approved
0.619 Remote Similarity NPD3214 Discontinued
0.6098 Remote Similarity NPD883 Phase 2
0.6098 Remote Similarity NPD882 Phase 2
0.5974 Remote Similarity NPD9034 Approved
0.5974 Remote Similarity NPD67 Phase 2
0.5789 Remote Similarity NPD9445 Approved
0.5765 Remote Similarity NPD9640 Clinical (unspecified phase)
0.5732 Remote Similarity NPD9429 Discontinued
0.5714 Remote Similarity NPD9446 Approved
0.5625 Remote Similarity NPD9407 Approved

Structure

External Identifiers

PubChem CID   10057640
ChEMBL   CHEMBL443158
ZINC  

Physicochemical Properties

Molecular Weight:  147.09
ALogP:  -1.94
MLogP:  1.68
XLogP:  -0.226
# Rotatable Bonds:  5
Polar Surface Area:  72.72
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  10

Download Data

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