Natural Product: NPC306838

Natural Product ID:  NPC306838
Common Name:   (2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-Dihydroxy-2-[(2R,3R,4R,5R)-4-Hydroxy-2-(2-Hydroxyethyl)-5-(Hydroxymethyl)Pyrrolidin-3-Yl]Oxy-6-(Hydroxymethyl)Oxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
IUPAC Name:   (2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C19H35NO14
Standard InCHIKey:  VQRBHGFKZAPWHE-LTHFBJLESA-N
Standard InCHI:  InChI=1S/C19H35NO14/c21-2-1-6-16(10(25)7(3-22)20-6)33-19-15(30)17(12(27)9(5-24)32-19)34-18-14(29)13(28)11(26)8(4-23)31-18/h6-30H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+/m1/s1
Canonical SMILES:  OCC[C@H]1N[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)CO
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
NPO33353 scilla sibirica Species Hyacinthaceae Eukaryota PMID[12502331]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT671 Individual Protein Acidic alpha-glucosidase Rattus norvegicus Inhibition < 50 % 9090874
NPT2 Others Unspecified Inhibition < 50 % 18491867
NPT1648 Individual Protein Oligo-1,6-glucosidase Saccharomyces cerevisiae S288c Inhibition < 50 % 18491867
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus IC50 = 13000 nM 20405845
NPT506 Individual Protein Beta-mannosidase Rattus norvegicus IC50 = 180000 nM 20038624

  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 NPC306838 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
0.95 High Similarity NPC165119
0.9125 High Similarity NPC100204
0.9125 High Similarity NPC83248
0.8902 High Similarity NPC36927
0.8902 High Similarity NPC271772
0.8659 High Similarity NPC70574
0.8537 High Similarity NPC98750
0.8333 Intermediate Similarity NPC471420
0.8214 Intermediate Similarity NPC318258
0.8095 Intermediate Similarity NPC150557
0.8025 Intermediate Similarity NPC474468
0.7917 Intermediate Similarity NPC315036
0.7889 Intermediate Similarity NPC470282
0.7778 Intermediate Similarity NPC313552
0.7732 Intermediate Similarity NPC56298
0.7732 Intermediate Similarity NPC471628
0.7717 Intermediate Similarity NPC176381
0.7717 Intermediate Similarity NPC195969
0.7692 Intermediate Similarity NPC214376
0.7561 Intermediate Similarity NPC475694
0.7561 Intermediate Similarity NPC473710
0.75 Intermediate Similarity NPC77191
0.75 Intermediate Similarity NPC314408
0.75 Intermediate Similarity NPC314007
0.75 Intermediate Similarity NPC123746
0.75 Intermediate Similarity NPC69798
0.75 Intermediate Similarity NPC477060
0.75 Intermediate Similarity NPC116377
0.75 Intermediate Similarity NPC473952
0.75 Intermediate Similarity NPC101746
0.75 Intermediate Similarity NPC43850
0.7474 Intermediate Similarity NPC315334
0.7471 Intermediate Similarity NPC316807
0.747 Intermediate Similarity NPC28959
0.747 Intermediate Similarity NPC255535
0.747 Intermediate Similarity NPC299603
0.747 Intermediate Similarity NPC285014
0.747 Intermediate Similarity NPC137554
0.7407 Intermediate Similarity NPC129100
0.7407 Intermediate Similarity NPC291650
0.7407 Intermediate Similarity NPC322801
0.7262 Intermediate Similarity NPC476694
0.7262 Intermediate Similarity NPC476695
0.7262 Intermediate Similarity NPC476696
0.7234 Intermediate Similarity NPC470284
0.7222 Intermediate Similarity NPC315969
0.7174 Intermediate Similarity NPC125253
0.7174 Intermediate Similarity NPC253975
0.7174 Intermediate Similarity NPC192025
0.716 Intermediate Similarity NPC474928
0.7143 Intermediate Similarity NPC330590
0.7143 Intermediate Similarity NPC263058
0.7108 Intermediate Similarity NPC471418
0.7097 Intermediate Similarity NPC83839
0.7075 Intermediate Similarity NPC57436
0.7075 Intermediate Similarity NPC121479
0.7024 Intermediate Similarity NPC268922
0.7 Intermediate Similarity NPC8087
0.7 Intermediate Similarity NPC62507
0.6951 Remote Similarity NPC75435
0.6951 Remote Similarity NPC471892
0.6951 Remote Similarity NPC142290
0.6951 Remote Similarity NPC223386
0.6951 Remote Similarity NPC198341
0.6951 Remote Similarity NPC471780
0.6944 Remote Similarity NPC314306
0.6905 Remote Similarity NPC171850
0.6869 Remote Similarity NPC470283
0.6867 Remote Similarity NPC286851
0.6867 Remote Similarity NPC315980
0.6867 Remote Similarity NPC303798
0.6827 Remote Similarity NPC221148
0.6809 Remote Similarity NPC476523
0.679 Remote Similarity NPC474014
0.679 Remote Similarity NPC30126
0.679 Remote Similarity NPC57846
0.6757 Remote Similarity NPC313813
0.6744 Remote Similarity NPC327486
0.6744 Remote Similarity NPC223174
0.6744 Remote Similarity NPC327753
0.6707 Remote Similarity NPC22774
0.6707 Remote Similarity NPC150680
0.6707 Remote Similarity NPC306462
0.6707 Remote Similarity NPC69669
0.6707 Remote Similarity NPC218150
0.6707 Remote Similarity NPC17455
0.6707 Remote Similarity NPC2432
0.6706 Remote Similarity NPC34291
0.6706 Remote Similarity NPC126664
0.6667 Remote Similarity NPC270005
0.6667 Remote Similarity NPC208537
0.6636 Remote Similarity NPC317534
0.6552 Remote Similarity NPC163538
0.6552 Remote Similarity NPC115800
0.6543 Remote Similarity NPC290179
0.6543 Remote Similarity NPC34877
0.65 Remote Similarity NPC311668
0.65 Remote Similarity NPC65832
0.65 Remote Similarity NPC10262
0.6476 Remote Similarity NPC42320
0.6476 Remote Similarity NPC188453
0.6442 Remote Similarity NPC315170
0.6429 Remote Similarity NPC241597
0.6429 Remote Similarity NPC163134
0.6429 Remote Similarity NPC471419
0.642 Remote Similarity NPC472025
0.6413 Remote Similarity NPC314968
0.6413 Remote Similarity NPC314772
0.641 Remote Similarity NPC94319
0.641 Remote Similarity NPC20035
0.6395 Remote Similarity NPC141156
0.6395 Remote Similarity NPC184150
0.6386 Remote Similarity NPC477762
0.6386 Remote Similarity NPC477763
0.6386 Remote Similarity NPC477753
0.6386 Remote Similarity NPC477757
0.6386 Remote Similarity NPC477755
0.6386 Remote Similarity NPC477750
0.6355 Remote Similarity NPC239705
0.6355 Remote Similarity NPC314413
0.6355 Remote Similarity NPC314398
0.6353 Remote Similarity NPC233034
0.6341 Remote Similarity NPC76726
0.6341 Remote Similarity NPC262050
0.6341 Remote Similarity NPC290106
0.6341 Remote Similarity NPC193593
0.6341 Remote Similarity NPC143809
0.6337 Remote Similarity NPC475603
0.6337 Remote Similarity NPC328646
0.6337 Remote Similarity NPC61894
0.6322 Remote Similarity NPC254617
0.6322 Remote Similarity NPC474469
0.6322 Remote Similarity NPC306763
0.6322 Remote Similarity NPC266242
0.6322 Remote Similarity NPC74555
0.6296 Remote Similarity NPC92874
0.6296 Remote Similarity NPC322449
0.6296 Remote Similarity NPC62845
0.6296 Remote Similarity NPC189854
0.6296 Remote Similarity NPC166242
0.6279 Remote Similarity NPC294883
0.6279 Remote Similarity NPC12514
0.6262 Remote Similarity NPC227622
0.625 Remote Similarity NPC313821
0.625 Remote Similarity NPC475715
0.625 Remote Similarity NPC475127
0.625 Remote Similarity NPC473419
0.6239 Remote Similarity NPC10897
0.6239 Remote Similarity NPC325900
0.6224 Remote Similarity NPC469363
0.6207 Remote Similarity NPC59221
0.619 Remote Similarity NPC472026
0.6182 Remote Similarity NPC59589
0.6145 Remote Similarity NPC317023
0.6125 Remote Similarity NPC242073
0.6125 Remote Similarity NPC323361
0.6125 Remote Similarity NPC269166
0.6125 Remote Similarity NPC145112
0.6125 Remote Similarity NPC67660
0.6125 Remote Similarity NPC246558
0.6125 Remote Similarity NPC58629
0.6125 Remote Similarity NPC165198
0.6125 Remote Similarity NPC107914
0.6125 Remote Similarity NPC272396
0.6125 Remote Similarity NPC157514
0.6125 Remote Similarity NPC89145
0.6125 Remote Similarity NPC130683
0.6098 Remote Similarity NPC8979
0.6098 Remote Similarity NPC148424
0.6092 Remote Similarity NPC471761
0.6092 Remote Similarity NPC190418
0.6092 Remote Similarity NPC471760
0.6049 Remote Similarity NPC303727
0.6036 Remote Similarity NPC137453
0.6024 Remote Similarity NPC204709
0.6023 Remote Similarity NPC477751
0.6023 Remote Similarity NPC477752
0.6023 Remote Similarity NPC477764
0.6023 Remote Similarity NPC477756
0.5955 Remote Similarity NPC477761
0.5955 Remote Similarity NPC477759
0.5955 Remote Similarity NPC477760
0.5955 Remote Similarity NPC477754
0.5955 Remote Similarity NPC477758
0.5952 Remote Similarity NPC233364
0.5952 Remote Similarity NPC471421
0.5952 Remote Similarity NPC170172
0.5946 Remote Similarity NPC475918
0.5938 Remote Similarity NPC297058
0.5922 Remote Similarity NPC139782
0.5922 Remote Similarity NPC74672
0.5922 Remote Similarity NPC242503
0.5922 Remote Similarity NPC43074
0.5922 Remote Similarity NPC209047
0.5889 Remote Similarity NPC97736
0.5889 Remote Similarity NPC67099
0.5889 Remote Similarity NPC50228
0.5882 Remote Similarity NPC292345
0.5875 Remote Similarity NPC326533
0.5868 Remote Similarity NPC471262

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC306838 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
0.7732 Intermediate Similarity NPD4838 Approved
0.7732 Intermediate Similarity NPD4836 Approved
0.7732 Intermediate Similarity NPD4835 Approved
0.7732 Intermediate Similarity NPD4837 Approved
0.7717 Intermediate Similarity NPD5795 Approved
0.7717 Intermediate Similarity NPD5794 Approved
0.7717 Intermediate Similarity NPD5797 Approved
0.7717 Intermediate Similarity NPD5798 Approved
0.7717 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD2698 Approved
0.7582 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD4282 Approved
0.75 Intermediate Similarity NPD3202 Approved
0.75 Intermediate Similarity NPD3209 Approved
0.75 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3203 Approved
0.75 Intermediate Similarity NPD3208 Approved
0.75 Intermediate Similarity NPD3201 Approved
0.75 Intermediate Similarity NPD3207 Approved
0.7407 Intermediate Similarity NPD9033 Approved
0.7407 Intermediate Similarity NPD9032 Approved
0.7407 Intermediate Similarity NPD9030 Approved
0.7407 Intermediate Similarity NPD9031 Approved
0.7255 Intermediate Similarity NPD2700 Approved
0.7184 Intermediate Similarity NPD5376 Approved
0.7143 Intermediate Similarity NPD5381 Approved
0.7143 Intermediate Similarity NPD5378 Approved
0.7143 Intermediate Similarity NPD5377 Approved
0.7093 Intermediate Similarity NPD9034 Approved
0.7093 Intermediate Similarity NPD67 Phase 2
0.7075 Intermediate Similarity NPD35 Approved
0.7075 Intermediate Similarity NPD4833 Approved
0.7071 Intermediate Similarity NPD6428 Approved
0.6957 Remote Similarity NPD882 Phase 2
0.6957 Remote Similarity NPD883 Phase 2
0.6944 Remote Similarity NPD6429 Approved
0.6944 Remote Similarity NPD6430 Approved
0.6916 Remote Similarity NPD8087 Discontinued
0.6852 Remote Similarity NPD2690 Discontinued
0.6827 Remote Similarity NPD1449 Approved
0.6827 Remote Similarity NPD1450 Approved
0.6818 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6814 Remote Similarity NPD8347 Approved
0.6814 Remote Similarity NPD8346 Approved
0.6814 Remote Similarity NPD8345 Approved
0.6744 Remote Similarity NPD9445 Approved
0.6707 Remote Similarity NPD9027 Phase 3
0.6707 Remote Similarity NPD9026 Phase 2
0.6707 Remote Similarity NPD9028 Phase 2
0.6707 Remote Similarity NPD9029 Phase 3
0.6706 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6667 Remote Similarity NPD372 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6941 Approved
0.6548 Remote Similarity NPD1457 Discontinued
0.6512 Remote Similarity NPD9444 Discontinued
0.6505 Remote Similarity NPD881 Approved
0.6481 Remote Similarity NPD8140 Approved
0.6481 Remote Similarity NPD8307 Discontinued
0.6465 Remote Similarity NPD3716 Discontinued
0.646 Remote Similarity NPD4830 Approved
0.646 Remote Similarity NPD4831 Approved
0.646 Remote Similarity NPD4832 Approved
0.6429 Remote Similarity NPD3731 Phase 3
0.6413 Remote Similarity NPD9435 Approved
0.6413 Remote Similarity NPD9434 Approved
0.641 Remote Similarity NPD4828 Approved
0.641 Remote Similarity NPD4826 Approved
0.641 Remote Similarity NPD4827 Approved
0.6355 Remote Similarity NPD8276 Approved
0.6355 Remote Similarity NPD8275 Approved
0.6353 Remote Similarity NPD9440 Discontinued
0.6275 Remote Similarity NPD1446 Phase 3
0.6275 Remote Similarity NPD1447 Phase 3
0.6271 Remote Similarity NPD6436 Phase 3
0.6265 Remote Similarity NPD9455 Approved
0.6265 Remote Similarity NPD9240 Approved
0.6265 Remote Similarity NPD9239 Approved
0.6262 Remote Similarity NPD8138 Approved
0.6262 Remote Similarity NPD8085 Approved
0.6262 Remote Similarity NPD8139 Approved
0.6262 Remote Similarity NPD8086 Approved
0.6262 Remote Similarity NPD8082 Approved
0.6262 Remote Similarity NPD8083 Approved
0.6262 Remote Similarity NPD8084 Approved
0.625 Remote Similarity NPD3189 Approved
0.625 Remote Similarity NPD3191 Approved
0.625 Remote Similarity NPD3190 Approved
0.6239 Remote Similarity NPD8393 Approved
0.6222 Remote Similarity NPD6704 Discontinued
0.619 Remote Similarity NPD393 Approved
0.6147 Remote Similarity NPD8081 Approved
0.6132 Remote Similarity NPD2255 Approved
0.6125 Remote Similarity NPD889 Approved
0.6125 Remote Similarity NPD892 Phase 3
0.6125 Remote Similarity NPD887 Approved
0.6125 Remote Similarity NPD888 Phase 3
0.6125 Remote Similarity NPD895 Approved
0.6125 Remote Similarity NPD890 Clinical (unspecified phase)
0.6125 Remote Similarity NPD893 Approved
0.6125 Remote Similarity NPD894 Approved
0.6125 Remote Similarity NPD891 Phase 3
0.6111 Remote Similarity NPD7139 Approved
0.6111 Remote Similarity NPD7140 Approved
0.6111 Remote Similarity NPD7141 Clinical (unspecified phase)
0.61 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6061 Remote Similarity NPD394 Phase 3
0.6 Remote Similarity NPD2269 Approved
0.6 Remote Similarity NPD6123 Approved
0.596 Remote Similarity NPD9401 Discovery
0.5929 Remote Similarity NPD8305 Approved
0.5929 Remote Similarity NPD8306 Approved
0.5922 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5904 Remote Similarity NPD2267 Suspended
0.5882 Remote Similarity NPD618 Clinical (unspecified phase)
0.5875 Remote Similarity NPD904 Phase 3
0.5875 Remote Similarity NPD905 Approved
0.5847 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5841 Remote Similarity NPD8174 Phase 2
0.58 Remote Similarity NPD361 Discontinued
0.5703 Remote Similarity NPD8449 Approved
0.5676 Remote Similarity NPD3183 Approved
0.5676 Remote Similarity NPD8300 Approved
0.5676 Remote Similarity NPD3182 Approved
0.5676 Remote Similarity NPD3184 Approved
0.5676 Remote Similarity NPD3185 Approved
0.5676 Remote Similarity NPD8301 Approved
0.5667 Remote Similarity NPD373 Approved
0.5667 Remote Similarity NPD374 Approved
0.5659 Remote Similarity NPD8450 Suspended
0.5656 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5645 Remote Similarity NPD577 Phase 3
0.5645 Remote Similarity NPD591 Approved
0.5638 Remote Similarity NPD389 Phase 3
0.5632 Remote Similarity NPD9022 Phase 2
0.5632 Remote Similarity NPD9024 Phase 2
0.561 Remote Similarity NPD3215 Phase 1

Structure

External Identifiers

PubChem CID   10391299
ChEMBL   CHEMBL522570
ZINC  

Physicochemical Properties

Molecular Weight:  501.21
ALogP:  -6.2218
MLogP:  1.9
XLogP:  -4.503
# Rotatable Bonds:  19
Polar Surface Area:  251.25
# H-Bond Aceptor:  15
# H-Bond Donor:  11
# Rings:  3
# Heavy Atoms:  34

Download Data

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