Natural Product: NPC275727

Natural Product ID:  NPC275727
Common Name:   1,4-Dideoxy-1,4-(Hydroxyethyliminiumyl)-D-Arabinitol
IUPAC Name:   (2R,3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Synonyms:  
Molecular Formula:   C7H15NO4
Standard InCHIKey:  SPYQWYTVWZBEHS-FSDSQADBSA-N
Standard InCHI:  InChI=1S/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1
Canonical SMILES:  OCCN1C[C@H]([C@@H]([C@H]1CO)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
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 = 290000 nM 9871613
NPT2 Others Unspecified IC50 = 100000 nM 16413779
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus Inhibition < 50 % 24328269
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus IC50 = 250000 nM DrugMatrix in vitro pharmacology data
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus IC50 = 70000 nM 8254344
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus IC50 = 720000 nM 8254344
NPT2 Others Unspecified IC50 = 620000 nM 22691179
NPT2 Others Unspecified Inhibition < 50 % 19327990
NPT1131 Individual Protein Alpha-galactosidase Coffea arabica IC50 = 700000 nM 24328302
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus IC50 = 84000 nM 24328302
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus IC50 = 120000 nM 15711537
NPT2 Others Unspecified Inhibition < 50 % 19128055
NPT514 Individual Protein Glycogen debranching enzyme Homo sapiens IC50 = 12000 nM 25924023
NPT526 Individual Protein Alpha-glucosidase MAL62 Saccharomyces cerevisiae IC50 = 78000 nM 22365754
NPT671 Individual Protein Acidic alpha-glucosidase Rattus norvegicus Inhibition < 50 % 10.1021/np50114a025
NPT2 Others Unspecified IC50 = 290000 nM 21641207
NPT2 Others Unspecified Inhibition < 50 % 22264149
NPT506 Individual Protein Beta-mannosidase Rattus norvegicus Inhibition < 50 % PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 12000 nM 17958396
NPT509 Individual Protein Beta-galactosidase Bos taurus Inhibition < 50 % 21504848

  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 NPC275727 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
0.8545 High Similarity NPC10262
0.8545 High Similarity NPC311668
0.8545 High Similarity NPC65832
0.8333 Intermediate Similarity NPC12514
0.8333 Intermediate Similarity NPC294883
0.8276 Intermediate Similarity NPC8087
0.8276 Intermediate Similarity NPC62507
0.8197 Intermediate Similarity NPC141156
0.8197 Intermediate Similarity NPC184150
0.8167 Intermediate Similarity NPC233034
0.8065 Intermediate Similarity NPC74555
0.8065 Intermediate Similarity NPC266242
0.8065 Intermediate Similarity NPC474469
0.8065 Intermediate Similarity NPC34291
0.8065 Intermediate Similarity NPC126664
0.8065 Intermediate Similarity NPC254617
0.8065 Intermediate Similarity NPC306763
0.8 Intermediate Similarity NPC272396
0.7966 Intermediate Similarity NPC474014
0.7966 Intermediate Similarity NPC30126
0.7966 Intermediate Similarity NPC57846
0.7937 Intermediate Similarity NPC475127
0.7937 Intermediate Similarity NPC475715
0.7937 Intermediate Similarity NPC473419
0.7903 Intermediate Similarity NPC59221
0.7869 Intermediate Similarity NPC474928
0.7812 Intermediate Similarity NPC115800
0.7812 Intermediate Similarity NPC163538
0.7742 Intermediate Similarity NPC473952
0.7742 Intermediate Similarity NPC101746
0.7742 Intermediate Similarity NPC69798
0.7742 Intermediate Similarity NPC116377
0.7742 Intermediate Similarity NPC77191
0.7627 Intermediate Similarity NPC170172
0.7302 Intermediate Similarity NPC160661
0.7288 Intermediate Similarity NPC293551
0.7273 Intermediate Similarity NPC475694
0.7273 Intermediate Similarity NPC473710
0.7164 Intermediate Similarity NPC255535
0.7164 Intermediate Similarity NPC285014
0.7164 Intermediate Similarity NPC299603
0.7164 Intermediate Similarity NPC137554
0.7164 Intermediate Similarity NPC28959
0.7143 Intermediate Similarity NPC471419
0.7143 Intermediate Similarity NPC163134
0.7059 Intermediate Similarity NPC474468
0.7049 Intermediate Similarity NPC290106
0.7049 Intermediate Similarity NPC76726
0.7049 Intermediate Similarity NPC193593
0.7049 Intermediate Similarity NPC143809
0.6984 Remote Similarity NPC306462
0.6984 Remote Similarity NPC218150
0.6984 Remote Similarity NPC2432
0.6984 Remote Similarity NPC22774
0.6984 Remote Similarity NPC69669
0.6984 Remote Similarity NPC150680
0.697 Remote Similarity NPC171850
0.6923 Remote Similarity NPC315980
0.6885 Remote Similarity NPC204709
0.678 Remote Similarity NPC178263
0.678 Remote Similarity NPC277072
0.6769 Remote Similarity NPC471892
0.6769 Remote Similarity NPC223386
0.6769 Remote Similarity NPC142290
0.6769 Remote Similarity NPC198341
0.6769 Remote Similarity NPC75435
0.6769 Remote Similarity NPC471780
0.6714 Remote Similarity NPC315806
0.6667 Remote Similarity NPC286851
0.6667 Remote Similarity NPC303798
0.6567 Remote Similarity NPC78312
0.6567 Remote Similarity NPC221764
0.6567 Remote Similarity NPC135539
0.6567 Remote Similarity NPC196359
0.6528 Remote Similarity NPC470782
0.6508 Remote Similarity NPC471421
0.6508 Remote Similarity NPC233364
0.6479 Remote Similarity NPC126186
0.6471 Remote Similarity NPC471418
0.6438 Remote Similarity NPC329077
0.64 Remote Similarity NPC83248
0.64 Remote Similarity NPC100204
0.6393 Remote Similarity NPC471442
0.6393 Remote Similarity NPC471423
0.6377 Remote Similarity NPC268922
0.6197 Remote Similarity NPC476695
0.6197 Remote Similarity NPC476696
0.6197 Remote Similarity NPC476694
0.619 Remote Similarity NPC471443
0.619 Remote Similarity NPC471605
0.6173 Remote Similarity NPC52533
0.6154 Remote Similarity NPC165119
0.6029 Remote Similarity NPC472609
0.6 Remote Similarity NPC224624
0.5972 Remote Similarity NPC470781
0.597 Remote Similarity NPC145627
0.5938 Remote Similarity NPC8979
0.5926 Remote Similarity NPC469363
0.5897 Remote Similarity NPC470783
0.5854 Remote Similarity NPC306838
0.5844 Remote Similarity NPC150557
0.5806 Remote Similarity NPC8488
0.5806 Remote Similarity NPC333075
0.5806 Remote Similarity NPC274499
0.5763 Remote Similarity NPC81384
0.5735 Remote Similarity NPC243964
0.5735 Remote Similarity NPC17455
0.5714 Remote Similarity NPC275715
0.5714 Remote Similarity NPC325902
0.5696 Remote Similarity NPC471420
0.5676 Remote Similarity NPC29326
0.5641 Remote Similarity NPC98750
0.5634 Remote Similarity NPC322801
0.5634 Remote Similarity NPC291650
0.5634 Remote Similarity NPC129100
0.5618 Remote Similarity NPC313821
0.5616 Remote Similarity NPC223174
0.5616 Remote Similarity NPC327753
0.5616 Remote Similarity NPC327486
0.5606 Remote Similarity NPC11433
0.5606 Remote Similarity NPC245346
0.5606 Remote Similarity NPC302003

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC275727 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
0.8167 Intermediate Similarity NPD9440 Discontinued
0.8065 Intermediate Similarity NPD9444 Discontinued
0.8065 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9455 Approved
0.7377 Intermediate Similarity NPD393 Approved
0.6984 Remote Similarity NPD9026 Phase 2
0.6984 Remote Similarity NPD9027 Phase 3
0.6984 Remote Similarity NPD9029 Phase 3
0.6984 Remote Similarity NPD9028 Phase 2
0.6935 Remote Similarity NPD9239 Approved
0.6935 Remote Similarity NPD9240 Approved
0.6825 Remote Similarity NPD9024 Phase 2
0.6825 Remote Similarity NPD9022 Phase 2
0.6714 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6579 Remote Similarity NPD882 Phase 2
0.6579 Remote Similarity NPD883 Phase 2
0.6567 Remote Similarity NPD8868 Approved
0.6308 Remote Similarity NPD3192 Approved
0.6308 Remote Similarity NPD3193 Approved
0.6301 Remote Similarity NPD9407 Approved
0.6 Remote Similarity NPD9401 Discovery
0.6 Remote Similarity NPD372 Clinical (unspecified phase)
0.5974 Remote Similarity NPD9429 Discontinued
0.589 Remote Similarity NPD9405 Approved
0.5882 Remote Similarity NPD9211 Clinical (unspecified phase)
0.5797 Remote Similarity NPD1457 Discontinued
0.5763 Remote Similarity NPD9462 Approved
0.5763 Remote Similarity NPD9463 Phase 3
0.5634 Remote Similarity NPD9031 Approved
0.5634 Remote Similarity NPD9032 Approved
0.5634 Remote Similarity NPD9033 Approved
0.5634 Remote Similarity NPD9030 Approved
0.5618 Remote Similarity NPD3189 Approved
0.5618 Remote Similarity NPD3190 Approved
0.5618 Remote Similarity NPD3191 Approved
0.5616 Remote Similarity NPD9445 Approved
0.5606 Remote Similarity NPD8865 Approved

Structure

External Identifiers

PubChem CID   10419725
ChEMBL   CHEMBL247666
ZINC  

Physicochemical Properties

Molecular Weight:  177.10
ALogP:  -1.9328
MLogP:  1.68
XLogP:  -2.014
# Rotatable Bonds:  7
Polar Surface Area:  84.16
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  12

Download Data

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Structure MOL file  
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Similar NPs/Drugs