Natural Product: NPC2432

Natural Product ID:  NPC2432
Common Name:   L-Ido-1-Deoxynojirimycin
IUPAC Name:   (2S,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Synonyms:  
Molecular Formula:   C6H13NO4
Standard InCHIKey:  LXBIFEVIBLOUGU-UNTFVMJOSA-N
Standard InCHI:  InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1
Canonical SMILES:  OC[C@@H]1NC[C@@H]([C@H]([C@@H]1O)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
NPO4735 Lactuca floridana Species Asteraceae Eukaryota UNPD*
NPO27634 Scorzoneroides autumnalis Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT494 Individual Protein Alpha-glucosidase Oryza sativa Japonica Group Inhibition < 50 % 15771446
NPT495 Individual Protein Beta-galactosidase Rattus norvegicus Inhibition < 50 % 15771446
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus Inhibition < 50 % 15771446
NPT497 Individual Protein Maltase-glucoamylase Homo sapiens Inhibition < 50 % 15771446
NPT498 Individual Protein Beta-glucosidase cytosolic Homo sapiens Inhibition < 50 % 15771446
NPT499 Individual Protein Lysosomal alpha-mannosidase Homo sapiens Inhibition < 50 % 15771446
NPT500 Individual Protein Beta-mannosidase Homo sapiens Inhibition < 50 % 15771446
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Inhibition < 50 % 15771446
NPT502 Individual Protein Beta-galactosidase Homo sapiens Inhibition < 50 % 15771446
NPT503 Individual Protein Alpha-L-fucosidase I Homo sapiens Inhibition < 50 % 15771446
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 50 % 15771446
NPT504 Individual Protein Alpha-mannosidase Glycine max Inhibition < 50 % 15771446
NPT505 Individual Protein Epididymis-specific alpha-mannosidase Homo sapiens Inhibition < 50 % 15771446
NPT506 Individual Protein Beta-mannosidase Rattus norvegicus Inhibition < 50 % 15771446
NPT507 Individual Protein Alpha-galactosidase Coffea arabica Inhibition < 50 % 15771446
NPT508 Individual Protein Alpha-galactosidase C Aspergillus niger Inhibition < 50 % 15771446
NPT509 Individual Protein Beta-galactosidase Bos taurus Inhibition < 50 % 15771446
NPT510 Individual Protein Ceramide glucosyltransferase Homo sapiens IC50 = 9000 nM 20000679
NPT511 Individual Protein Sucrase-isomaltase Homo sapiens IC50 = 1000000 nM 20000679
NPT497 Individual Protein Maltase-glucoamylase Homo sapiens IC50 > 1000000 nM 20000679
NPT512 Individual Protein Lactase-phlorizin hydrolase Homo sapiens IC50 > 1000000 nM 20000679
NPT2 Others Unspecified IC50 > 1000000 nM 20000679
NPT513 Individual Protein Beta-glucosidase Homo sapiens IC50 = 400000 nM 20000679
NPT60 Individual Protein Lysosomal alpha-glucosidase Homo sapiens IC50 > 1000000 nM 20000679
NPT514 Individual Protein Glycogen debranching enzyme Homo sapiens IC50 > 100000 nM 20000679
NPT2 Others Unspecified Ki = 26000 nM 20610152

  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 NPC2432 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 NPC69669
1.0 High Similarity NPC150680
1.0 High Similarity NPC306462
1.0 High Similarity NPC22774
1.0 High Similarity NPC218150
0.9661 High Similarity NPC471892
0.9661 High Similarity NPC75435
0.9661 High Similarity NPC142290
0.9661 High Similarity NPC471780
0.9661 High Similarity NPC198341
0.9661 High Similarity NPC223386
0.95 High Similarity NPC315980
0.95 High Similarity NPC303798
0.95 High Similarity NPC286851
0.9474 High Similarity NPC143809
0.9474 High Similarity NPC76726
0.9474 High Similarity NPC290106
0.9474 High Similarity NPC193593
0.9194 High Similarity NPC471418
0.9048 High Similarity NPC268922
0.8966 High Similarity NPC204709
0.8814 High Similarity NPC170172
0.8769 High Similarity NPC137554
0.8769 High Similarity NPC476695
0.8769 High Similarity NPC255535
0.8769 High Similarity NPC299603
0.8769 High Similarity NPC28959
0.8769 High Similarity NPC476694
0.8769 High Similarity NPC285014
0.8769 High Similarity NPC476696
0.8281 Intermediate Similarity NPC116377
0.8281 Intermediate Similarity NPC473952
0.8281 Intermediate Similarity NPC69798
0.8281 Intermediate Similarity NPC101746
0.8281 Intermediate Similarity NPC77191
0.8254 Intermediate Similarity NPC163134
0.8254 Intermediate Similarity NPC471419
0.8226 Intermediate Similarity NPC62507
0.8226 Intermediate Similarity NPC8087
0.7937 Intermediate Similarity NPC57846
0.7937 Intermediate Similarity NPC474014
0.7937 Intermediate Similarity NPC30126
0.7917 Intermediate Similarity NPC98750
0.7869 Intermediate Similarity NPC10262
0.7869 Intermediate Similarity NPC65832
0.7869 Intermediate Similarity NPC311668
0.7846 Intermediate Similarity NPC474928
0.7808 Intermediate Similarity NPC70574
0.7794 Intermediate Similarity NPC473710
0.7794 Intermediate Similarity NPC475694
0.7761 Intermediate Similarity NPC126664
0.7761 Intermediate Similarity NPC34291
0.7619 Intermediate Similarity NPC471421
0.7619 Intermediate Similarity NPC233364
0.76 Intermediate Similarity NPC271772
0.76 Intermediate Similarity NPC36927
0.7571 Intermediate Similarity NPC474468
0.7467 Intermediate Similarity NPC219340
0.7377 Intermediate Similarity NPC272396
0.7353 Intermediate Similarity NPC322801
0.7353 Intermediate Similarity NPC129100
0.7353 Intermediate Similarity NPC291650
0.7333 Intermediate Similarity NPC100204
0.7333 Intermediate Similarity NPC83248
0.7313 Intermediate Similarity NPC233034
0.7246 Intermediate Similarity NPC107224
0.7215 Intermediate Similarity NPC469363
0.7051 Intermediate Similarity NPC165119
0.6984 Remote Similarity NPC275727
0.6849 Remote Similarity NPC185084
0.6769 Remote Similarity NPC8979
0.6761 Remote Similarity NPC171850
0.6753 Remote Similarity NPC150557
0.6712 Remote Similarity NPC306973
0.6707 Remote Similarity NPC306838
0.6582 Remote Similarity NPC471420
0.6575 Remote Similarity NPC115800
0.6575 Remote Similarity NPC163538
0.6528 Remote Similarity NPC474469
0.6479 Remote Similarity NPC294883
0.6479 Remote Similarity NPC12514
0.6438 Remote Similarity NPC475127
0.6438 Remote Similarity NPC475715
0.6438 Remote Similarity NPC473419
0.6389 Remote Similarity NPC141156
0.6389 Remote Similarity NPC184150
0.6364 Remote Similarity NPC244539
0.6364 Remote Similarity NPC477002
0.6351 Remote Similarity NPC223174
0.6351 Remote Similarity NPC327753
0.6351 Remote Similarity NPC327486
0.6338 Remote Similarity NPC472609
0.6324 Remote Similarity NPC268927
0.6324 Remote Similarity NPC276928
0.6324 Remote Similarity NPC64250
0.6308 Remote Similarity NPC178263
0.6308 Remote Similarity NPC277072
0.6301 Remote Similarity NPC306763
0.6301 Remote Similarity NPC254617
0.6301 Remote Similarity NPC74555
0.6301 Remote Similarity NPC266242
0.6282 Remote Similarity NPC313762
0.625 Remote Similarity NPC318258
0.6164 Remote Similarity NPC196359
0.6164 Remote Similarity NPC78312
0.6164 Remote Similarity NPC221764
0.6164 Remote Similarity NPC135539
0.6164 Remote Similarity NPC59221
0.6154 Remote Similarity NPC123814
0.6104 Remote Similarity NPC26932
0.6098 Remote Similarity NPC315969
0.6087 Remote Similarity NPC315170
0.6056 Remote Similarity NPC17455
0.6049 Remote Similarity NPC314762
0.6032 Remote Similarity NPC29222
0.6032 Remote Similarity NPC121062
0.6032 Remote Similarity NPC96966
0.6024 Remote Similarity NPC263058
0.6 Remote Similarity NPC314968
0.6 Remote Similarity NPC314772
0.6 Remote Similarity NPC68974
0.5974 Remote Similarity NPC55274
0.5972 Remote Similarity NPC88898
0.5972 Remote Similarity NPC106216
0.5909 Remote Similarity NPC474322
0.5851 Remote Similarity NPC471628
0.5851 Remote Similarity NPC56298
0.5851 Remote Similarity NPC315036
0.5833 Remote Similarity NPC145627
0.5797 Remote Similarity NPC293551
0.5789 Remote Similarity NPC223893
0.5775 Remote Similarity NPC319131
0.5747 Remote Similarity NPC313552
0.5732 Remote Similarity NPC473971
0.5732 Remote Similarity NPC475363
0.5732 Remote Similarity NPC316807
0.5732 Remote Similarity NPC473972
0.5696 Remote Similarity NPC208657
0.5696 Remote Similarity NPC315806
0.5682 Remote Similarity NPC214376
0.5682 Remote Similarity NPC123746
0.5682 Remote Similarity NPC314408
0.5682 Remote Similarity NPC314007
0.5682 Remote Similarity NPC43850
0.5682 Remote Similarity NPC477060
0.5682 Remote Similarity NPC470282
0.5676 Remote Similarity NPC41429
0.567 Remote Similarity NPC221148
0.5667 Remote Similarity NPC266553
0.5625 Remote Similarity NPC473588
0.5625 Remote Similarity NPC78562
0.5614 Remote Similarity NPC66052
0.5614 Remote Similarity NPC325034
0.5614 Remote Similarity NPC293908
0.5614 Remote Similarity NPC86412
0.5614 Remote Similarity NPC192065
0.561 Remote Similarity NPC37681
0.5606 Remote Similarity NPC224624

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC2432 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
1.0 High Similarity NPD9028 Phase 2
1.0 High Similarity NPD9027 Phase 3
1.0 High Similarity NPD9026 Phase 2
1.0 High Similarity NPD9029 Phase 3
0.8667 High Similarity NPD9455 Approved
0.8525 High Similarity NPD393 Approved
0.8361 Intermediate Similarity NPD9239 Approved
0.8361 Intermediate Similarity NPD9240 Approved
0.7937 Intermediate Similarity NPD9022 Phase 2
0.7937 Intermediate Similarity NPD9024 Phase 2
0.7761 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD9030 Approved
0.7353 Intermediate Similarity NPD9031 Approved
0.7353 Intermediate Similarity NPD9033 Approved
0.7353 Intermediate Similarity NPD9032 Approved
0.7313 Intermediate Similarity NPD9440 Discontinued
0.7308 Intermediate Similarity NPD9401 Discovery
0.679 Remote Similarity NPD394 Phase 3
0.6761 Remote Similarity NPD9444 Discontinued
0.6757 Remote Similarity NPD9034 Approved
0.6757 Remote Similarity NPD67 Phase 2
0.642 Remote Similarity NPD882 Phase 2
0.642 Remote Similarity NPD883 Phase 2
0.6351 Remote Similarity NPD9445 Approved
0.6282 Remote Similarity NPD372 Clinical (unspecified phase)
0.6184 Remote Similarity NPD6704 Discontinued
0.6164 Remote Similarity NPD8868 Approved
0.6154 Remote Similarity NPD3215 Phase 1
0.6 Remote Similarity NPD9435 Approved
0.6 Remote Similarity NPD9434 Approved
0.5978 Remote Similarity NPD4282 Approved
0.5873 Remote Similarity NPD400 Approved
0.5873 Remote Similarity NPD399 Approved
0.5873 Remote Similarity NPD398 Approved
0.5854 Remote Similarity NPD9429 Discontinued
0.5851 Remote Similarity NPD4837 Approved
0.5851 Remote Similarity NPD4838 Approved
0.5851 Remote Similarity NPD4836 Approved
0.5851 Remote Similarity NPD4835 Approved
0.5846 Remote Similarity NPD3214 Discontinued
0.5833 Remote Similarity NPD8045 Clinical (unspecified phase)
0.5811 Remote Similarity NPD9442 Clinical (unspecified phase)
0.5753 Remote Similarity NPD9211 Clinical (unspecified phase)
0.575 Remote Similarity NPD9407 Approved
0.5747 Remote Similarity NPD3200 Clinical (unspecified phase)
0.5696 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5682 Remote Similarity NPD3208 Approved
0.5682 Remote Similarity NPD3202 Approved
0.5682 Remote Similarity NPD3201 Approved
0.5682 Remote Similarity NPD3203 Approved
0.5682 Remote Similarity NPD3207 Approved
0.5682 Remote Similarity NPD3209 Approved
0.5682 Remote Similarity NPD2698 Approved
0.567 Remote Similarity NPD1450 Approved
0.567 Remote Similarity NPD1449 Approved
0.5614 Remote Similarity NPD9052 Approved
0.5614 Remote Similarity NPD9053 Approved
0.5614 Remote Similarity NPD9051 Approved
0.5612 Remote Similarity NPD2700 Approved

Structure

External Identifiers

PubChem CID   10888248
ChEMBL   CHEMBL175901
ZINC  

Physicochemical Properties

Molecular Weight:  163.08
ALogP:  -2.44
MLogP:  1.57
XLogP:  -0.929
# Rotatable Bonds:  5
Polar Surface Area:  92.95
# H-Bond Aceptor:  5
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  11

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