Natural Product: NPC98750

Natural Product ID:  NPC98750
Common Name:   3-O-Beta-D-Glucopyranosylfagomine
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C12H23NO8
Standard InCHIKey:  ZFBSYXPXCAAPOU-FYKVHUBJSA-N
Standard InCHI:  InChI=1S/C12H23NO8/c14-3-5-8(16)6(1-2-13-5)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
Canonical SMILES:  OC[C@H]1NCC[C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[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
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota PMID[9157194]
NPO21156 Xanthocercis zambesiaca Species Fabaceae Eukaryota PMID[9544568]
NPO16194 Morus bombycis Species Moraceae Eukaryota PMID[9544568]
NPO33446 aglaonema treubii Species Araceae Eukaryota PMID[9544568]
NPO12473 Castanospermum australe Species Fabaceae Eukaryota PMID[9544568]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition < 50 % 20421396
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition < 50 % 20421396
NPT2 Others Unspecified Inhibition < 50 % 27184767
NPT2 Others Unspecified Inhibition < 50 % 18922034
NPT2 Others Unspecified Inhibition < 50 % 15679321
NPT2 Others Unspecified Inhibition < 50 % 11754602
NPT2 Others Unspecified Inhibition < 50 % 26854381

  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 NPC98750 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
0.9863 High Similarity NPC70574
0.96 High Similarity NPC36927
0.96 High Similarity NPC271772
0.8831 High Similarity NPC100204
0.8831 High Similarity NPC83248
0.8701 High Similarity NPC150557
0.8537 High Similarity NPC306838
0.85 High Similarity NPC165119
0.8481 Intermediate Similarity NPC471420
0.8125 Intermediate Similarity NPC318258
0.7917 Intermediate Similarity NPC69669
0.7917 Intermediate Similarity NPC218150
0.7917 Intermediate Similarity NPC2432
0.7917 Intermediate Similarity NPC22774
0.7917 Intermediate Similarity NPC306462
0.7917 Intermediate Similarity NPC150680
0.7867 Intermediate Similarity NPC471418
0.7763 Intermediate Similarity NPC268922
0.7733 Intermediate Similarity NPC291650
0.7733 Intermediate Similarity NPC322801
0.7733 Intermediate Similarity NPC129100
0.7703 Intermediate Similarity NPC198341
0.7703 Intermediate Similarity NPC471892
0.7703 Intermediate Similarity NPC223386
0.7703 Intermediate Similarity NPC75435
0.7703 Intermediate Similarity NPC142290
0.7703 Intermediate Similarity NPC471780
0.76 Intermediate Similarity NPC286851
0.76 Intermediate Similarity NPC303798
0.76 Intermediate Similarity NPC315980
0.7564 Intermediate Similarity NPC476696
0.7564 Intermediate Similarity NPC476695
0.7564 Intermediate Similarity NPC476694
0.7561 Intermediate Similarity NPC316807
0.75 Intermediate Similarity NPC315969
0.75 Intermediate Similarity NPC143809
0.75 Intermediate Similarity NPC76726
0.75 Intermediate Similarity NPC290106
0.75 Intermediate Similarity NPC193593
0.7447 Intermediate Similarity NPC315036
0.7412 Intermediate Similarity NPC263058
0.7386 Intermediate Similarity NPC123746
0.7386 Intermediate Similarity NPC43850
0.7386 Intermediate Similarity NPC314408
0.7386 Intermediate Similarity NPC477060
0.7386 Intermediate Similarity NPC314007
0.7386 Intermediate Similarity NPC470282
0.7273 Intermediate Similarity NPC313552
0.7263 Intermediate Similarity NPC471628
0.7263 Intermediate Similarity NPC56298
0.7222 Intermediate Similarity NPC195969
0.7222 Intermediate Similarity NPC176381
0.7191 Intermediate Similarity NPC214376
0.7125 Intermediate Similarity NPC28959
0.7125 Intermediate Similarity NPC137554
0.7125 Intermediate Similarity NPC255535
0.7125 Intermediate Similarity NPC285014
0.7125 Intermediate Similarity NPC299603
0.7123 Intermediate Similarity NPC204709
0.7105 Intermediate Similarity NPC163134
0.7105 Intermediate Similarity NPC471419
0.7041 Intermediate Similarity NPC221148
0.7027 Intermediate Similarity NPC170172
0.7021 Intermediate Similarity NPC330590
0.7 Intermediate Similarity NPC327753
0.7 Intermediate Similarity NPC327486
0.7 Intermediate Similarity NPC223174
0.6989 Remote Similarity NPC315334
0.6882 Remote Similarity NPC328646
0.6854 Remote Similarity NPC253975
0.6854 Remote Similarity NPC192025
0.6854 Remote Similarity NPC125253
0.6829 Remote Similarity NPC474468
0.6827 Remote Similarity NPC314306
0.6806 Remote Similarity NPC67660
0.6806 Remote Similarity NPC165198
0.6806 Remote Similarity NPC145112
0.6806 Remote Similarity NPC58629
0.6806 Remote Similarity NPC89145
0.6806 Remote Similarity NPC107914
0.6806 Remote Similarity NPC242073
0.6806 Remote Similarity NPC157514
0.6806 Remote Similarity NPC269166
0.6806 Remote Similarity NPC246558
0.679 Remote Similarity NPC475694
0.679 Remote Similarity NPC473710
0.6778 Remote Similarity NPC83839
0.6739 Remote Similarity NPC470284
0.6712 Remote Similarity NPC303727
0.6709 Remote Similarity NPC69798
0.6709 Remote Similarity NPC101746
0.6709 Remote Similarity NPC116377
0.6709 Remote Similarity NPC77191
0.6709 Remote Similarity NPC473952
0.6635 Remote Similarity NPC57436
0.6635 Remote Similarity NPC121479
0.6628 Remote Similarity NPC314968
0.6628 Remote Similarity NPC314772
0.6623 Remote Similarity NPC8087
0.6623 Remote Similarity NPC62507
0.6593 Remote Similarity NPC469363
0.6579 Remote Similarity NPC233364
0.6579 Remote Similarity NPC471421
0.6543 Remote Similarity NPC34291
0.6543 Remote Similarity NPC126664
0.6528 Remote Similarity NPC326533
0.6484 Remote Similarity NPC476523
0.6447 Remote Similarity NPC472025
0.641 Remote Similarity NPC57846
0.641 Remote Similarity NPC474014
0.641 Remote Similarity NPC30126
0.6404 Remote Similarity NPC219340
0.6392 Remote Similarity NPC470283
0.6375 Remote Similarity NPC474928
0.6364 Remote Similarity NPC290179
0.6364 Remote Similarity NPC317023
0.6364 Remote Similarity NPC34877
0.6351 Remote Similarity NPC130683
0.6351 Remote Similarity NPC323361
0.6341 Remote Similarity NPC171850
0.633 Remote Similarity NPC313813
0.6316 Remote Similarity NPC10262
0.6316 Remote Similarity NPC65832
0.6316 Remote Similarity NPC311668
0.6301 Remote Similarity NPC23134
0.6301 Remote Similarity NPC124963
0.6301 Remote Similarity NPC233726
0.63 Remote Similarity NPC315170
0.6296 Remote Similarity NPC241597
0.6282 Remote Similarity NPC143326
0.6203 Remote Similarity NPC477763
0.6203 Remote Similarity NPC477757
0.6203 Remote Similarity NPC477753
0.6203 Remote Similarity NPC477750
0.6203 Remote Similarity NPC477762
0.6203 Remote Similarity NPC477755
0.6186 Remote Similarity NPC208537
0.6186 Remote Similarity NPC270005
0.6173 Remote Similarity NPC233034
0.6145 Remote Similarity NPC107224
0.614 Remote Similarity NPC20035
0.6117 Remote Similarity NPC227622
0.6058 Remote Similarity NPC239705
0.6058 Remote Similarity NPC314413
0.6058 Remote Similarity NPC314398
0.6038 Remote Similarity NPC317534
0.6027 Remote Similarity NPC157193
0.6027 Remote Similarity NPC42503
0.6027 Remote Similarity NPC299781
0.6027 Remote Similarity NPC282143
0.6026 Remote Similarity NPC219040
0.602 Remote Similarity NPC475603
0.602 Remote Similarity NPC61894
0.6019 Remote Similarity NPC188453
0.6019 Remote Similarity NPC42320
0.6 Remote Similarity NPC94319
0.6 Remote Similarity NPC62845
0.6 Remote Similarity NPC322449
0.6 Remote Similarity NPC166242
0.6 Remote Similarity NPC92874
0.6 Remote Similarity NPC189854
0.5976 Remote Similarity NPC6848
0.5946 Remote Similarity NPC323574
0.5943 Remote Similarity NPC325900
0.5943 Remote Similarity NPC10897
0.593 Remote Similarity NPC306973
0.5926 Remote Similarity NPC17455
0.5921 Remote Similarity NPC272396
0.5905 Remote Similarity NPC55336
0.5904 Remote Similarity NPC471760
0.5904 Remote Similarity NPC12040
0.5904 Remote Similarity NPC471761
0.5904 Remote Similarity NPC190418
0.5904 Remote Similarity NPC76881
0.5904 Remote Similarity NPC147292
0.5897 Remote Similarity NPC8979
0.5897 Remote Similarity NPC148424
0.589 Remote Similarity NPC14144
0.5888 Remote Similarity NPC59589
0.5888 Remote Similarity NPC137453
0.5862 Remote Similarity NPC185084
0.5843 Remote Similarity NPC477002
0.5833 Remote Similarity NPC255377
0.5833 Remote Similarity NPC477764
0.5833 Remote Similarity NPC176017
0.5833 Remote Similarity NPC477751
0.5833 Remote Similarity NPC92246
0.5833 Remote Similarity NPC289758
0.5833 Remote Similarity NPC199857
0.5833 Remote Similarity NPC477752
0.5833 Remote Similarity NPC477756
0.5833 Remote Similarity NPC285364
0.5833 Remote Similarity NPC69445
0.5833 Remote Similarity NPC21209
0.5833 Remote Similarity NPC73906
0.5833 Remote Similarity NPC165846
0.582 Remote Similarity NPC262050
0.5814 Remote Similarity NPC115800
0.5814 Remote Similarity NPC163538
0.5802 Remote Similarity NPC472026

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98750 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
0.7917 Intermediate Similarity NPD9028 Phase 2
0.7917 Intermediate Similarity NPD9029 Phase 3
0.7917 Intermediate Similarity NPD9026 Phase 2
0.7917 Intermediate Similarity NPD9027 Phase 3
0.7733 Intermediate Similarity NPD9033 Approved
0.7733 Intermediate Similarity NPD9032 Approved
0.7733 Intermediate Similarity NPD9030 Approved
0.7733 Intermediate Similarity NPD9031 Approved
0.7471 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD4282 Approved
0.7397 Intermediate Similarity NPD9455 Approved
0.7396 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD3202 Approved
0.7386 Intermediate Similarity NPD3209 Approved
0.7386 Intermediate Similarity NPD3201 Approved
0.7386 Intermediate Similarity NPD3208 Approved
0.7386 Intermediate Similarity NPD3203 Approved
0.7386 Intermediate Similarity NPD3207 Approved
0.7375 Intermediate Similarity NPD9034 Approved
0.7375 Intermediate Similarity NPD67 Phase 2
0.7297 Intermediate Similarity NPD393 Approved
0.7263 Intermediate Similarity NPD4837 Approved
0.7263 Intermediate Similarity NPD4838 Approved
0.7263 Intermediate Similarity NPD4835 Approved
0.7263 Intermediate Similarity NPD4836 Approved
0.7222 Intermediate Similarity NPD5797 Approved
0.7222 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5795 Approved
0.7222 Intermediate Similarity NPD5798 Approved
0.7222 Intermediate Similarity NPD5794 Approved
0.7191 Intermediate Similarity NPD2698 Approved
0.7108 Intermediate Similarity NPD372 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD5376 Approved
0.7041 Intermediate Similarity NPD1449 Approved
0.7041 Intermediate Similarity NPD1450 Approved
0.7021 Intermediate Similarity NPD5378 Approved
0.7021 Intermediate Similarity NPD5377 Approved
0.7021 Intermediate Similarity NPD5381 Approved
0.7 Intermediate Similarity NPD9445 Approved
0.6947 Remote Similarity NPD6428 Approved
0.6933 Remote Similarity NPD9239 Approved
0.6933 Remote Similarity NPD9240 Approved
0.6827 Remote Similarity NPD6429 Approved
0.6827 Remote Similarity NPD6430 Approved
0.6806 Remote Similarity NPD893 Approved
0.6806 Remote Similarity NPD888 Phase 3
0.6806 Remote Similarity NPD891 Phase 3
0.6806 Remote Similarity NPD892 Phase 3
0.6806 Remote Similarity NPD890 Clinical (unspecified phase)
0.68 Remote Similarity NPD2700 Approved
0.6795 Remote Similarity NPD1457 Discontinued
0.6701 Remote Similarity NPD881 Approved
0.6635 Remote Similarity NPD4833 Approved
0.6635 Remote Similarity NPD8087 Discontinued
0.6635 Remote Similarity NPD35 Approved
0.6629 Remote Similarity NPD882 Phase 2
0.6629 Remote Similarity NPD883 Phase 2
0.6628 Remote Similarity NPD9434 Approved
0.6628 Remote Similarity NPD9435 Approved
0.6627 Remote Similarity NPD6704 Discontinued
0.6571 Remote Similarity NPD2690 Discontinued
0.6545 Remote Similarity NPD8346 Approved
0.6545 Remote Similarity NPD8345 Approved
0.6545 Remote Similarity NPD8347 Approved
0.6543 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6528 Remote Similarity NPD905 Approved
0.6528 Remote Similarity NPD904 Phase 3
0.6484 Remote Similarity NPD361 Discontinued
0.6458 Remote Similarity NPD1447 Phase 3
0.6458 Remote Similarity NPD1446 Phase 3
0.641 Remote Similarity NPD9024 Phase 2
0.641 Remote Similarity NPD9022 Phase 2
0.6389 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6351 Remote Similarity NPD889 Approved
0.6351 Remote Similarity NPD894 Approved
0.6351 Remote Similarity NPD895 Approved
0.6351 Remote Similarity NPD887 Approved
0.6346 Remote Similarity NPD8140 Approved
0.633 Remote Similarity NPD4831 Approved
0.633 Remote Similarity NPD4830 Approved
0.633 Remote Similarity NPD4832 Approved
0.6316 Remote Similarity NPD3716 Discontinued
0.6304 Remote Similarity NPD9401 Discovery
0.6296 Remote Similarity NPD3731 Phase 3
0.6226 Remote Similarity NPD6941 Approved
0.6216 Remote Similarity NPD2269 Approved
0.6203 Remote Similarity NPD6123 Approved
0.619 Remote Similarity NPD8307 Discontinued
0.6173 Remote Similarity NPD9440 Discontinued
0.6163 Remote Similarity NPD389 Phase 3
0.614 Remote Similarity NPD6436 Phase 3
0.6139 Remote Similarity NPD2255 Approved
0.6117 Remote Similarity NPD8139 Approved
0.6117 Remote Similarity NPD8085 Approved
0.6117 Remote Similarity NPD8084 Approved
0.6117 Remote Similarity NPD8138 Approved
0.6117 Remote Similarity NPD8086 Approved
0.6117 Remote Similarity NPD8082 Approved
0.6117 Remote Similarity NPD8083 Approved
0.6105 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6064 Remote Similarity NPD394 Phase 3
0.6058 Remote Similarity NPD8276 Approved
0.6058 Remote Similarity NPD8275 Approved
0.6 Remote Similarity NPD4826 Approved
0.6 Remote Similarity NPD4828 Approved
0.6 Remote Similarity NPD4827 Approved
0.6 Remote Similarity NPD8081 Approved
0.5962 Remote Similarity NPD7139 Approved
0.5962 Remote Similarity NPD7140 Approved
0.5962 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5943 Remote Similarity NPD8393 Approved
0.5833 Remote Similarity NPD8997 Approved
0.5833 Remote Similarity NPD9000 Phase 3
0.5833 Remote Similarity NPD8998 Phase 2
0.5833 Remote Similarity NPD8999 Phase 3
0.5833 Remote Similarity NPD8993 Phase 1
0.5823 Remote Similarity NPD369 Approved
0.578 Remote Similarity NPD8306 Approved
0.578 Remote Similarity NPD8305 Approved
0.5765 Remote Similarity NPD9444 Discontinued
0.5763 Remote Similarity NPD577 Phase 3
0.5763 Remote Similarity NPD591 Approved
0.5714 Remote Similarity NPD618 Clinical (unspecified phase)
0.5676 Remote Similarity NPD8966 Approved
0.5676 Remote Similarity NPD8965 Approved
0.5663 Remote Similarity NPD847 Phase 1
0.5647 Remote Similarity NPD374 Approved
0.5647 Remote Similarity NPD373 Approved
0.5641 Remote Similarity NPD7346 Approved
0.5625 Remote Similarity NPD9657 Discontinued
0.5618 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5607 Remote Similarity NPD1407 Approved
0.56 Remote Similarity NPD8522 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10852369
ChEMBL   CHEMBL464522
ZINC  

Physicochemical Properties

Molecular Weight:  309.14
ALogP:  -3.9642
MLogP:  1.79
XLogP:  -2.294
# Rotatable Bonds:  10
Polar Surface Area:  151.87
# H-Bond Aceptor:  9
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  21

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs