Natural Product: NPC155457

Natural Product ID:  NPC155457
Common Name:   3-Methylbut-3-Enyl-Beta-D-Glucopyranose
IUPAC Name:   (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbut-3-enoxy)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C11H20O6
Standard InCHIKey:  XJEVPMIXWZHRML-KAMPLNKDSA-N
Standard InCHI:  InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h7-15H,1,3-5H2,2H3/t7-,8-,9+,10-,11-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OCCC(=C)C)[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
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota Fruits PMID[17480098]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 80.1 % 21868221
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 55.5 % 25136754
NPT32 Organism Mus musculus Mus musculus ID50 > 1 ug PubChem BioAssay data set
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 10.5 % 17724159
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 1597862
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 100 % 18077425

  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 NPC155457 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
0.9333 High Similarity NPC147292
0.8852 High Similarity NPC13143
0.8852 High Similarity NPC294813
0.8548 High Similarity NPC31496
0.8393 Intermediate Similarity NPC124963
0.8393 Intermediate Similarity NPC233726
0.8393 Intermediate Similarity NPC23134
0.8095 Intermediate Similarity NPC277570
0.807 Intermediate Similarity NPC326533
0.8036 Intermediate Similarity NPC282143
0.8036 Intermediate Similarity NPC42503
0.8036 Intermediate Similarity NPC299781
0.8036 Intermediate Similarity NPC157193
0.7966 Intermediate Similarity NPC303727
0.7869 Intermediate Similarity NPC219040
0.7857 Intermediate Similarity NPC14144
0.7797 Intermediate Similarity NPC269166
0.7797 Intermediate Similarity NPC107914
0.7797 Intermediate Similarity NPC323361
0.7797 Intermediate Similarity NPC246558
0.7797 Intermediate Similarity NPC157514
0.7797 Intermediate Similarity NPC145112
0.7797 Intermediate Similarity NPC58629
0.7797 Intermediate Similarity NPC89145
0.7797 Intermediate Similarity NPC242073
0.7797 Intermediate Similarity NPC67660
0.7797 Intermediate Similarity NPC165198
0.7797 Intermediate Similarity NPC130683
0.7794 Intermediate Similarity NPC474078
0.7746 Intermediate Similarity NPC229655
0.7714 Intermediate Similarity NPC472174
0.7705 Intermediate Similarity NPC148424
0.7679 Intermediate Similarity NPC277475
0.7679 Intermediate Similarity NPC321087
0.7619 Intermediate Similarity NPC143326
0.7586 Intermediate Similarity NPC323574
0.7581 Intermediate Similarity NPC472025
0.7571 Intermediate Similarity NPC132938
0.75 Intermediate Similarity NPC285364
0.75 Intermediate Similarity NPC289758
0.75 Intermediate Similarity NPC472026
0.75 Intermediate Similarity NPC255377
0.75 Intermediate Similarity NPC92246
0.75 Intermediate Similarity NPC69445
0.75 Intermediate Similarity NPC165846
0.75 Intermediate Similarity NPC21209
0.75 Intermediate Similarity NPC73906
0.75 Intermediate Similarity NPC176017
0.75 Intermediate Similarity NPC199857
0.7467 Intermediate Similarity NPC280367
0.7465 Intermediate Similarity NPC472173
0.746 Intermediate Similarity NPC320032
0.746 Intermediate Similarity NPC322855
0.7414 Intermediate Similarity NPC82512
0.7333 Intermediate Similarity NPC100697
0.7333 Intermediate Similarity NPC127295
0.7333 Intermediate Similarity NPC163362
0.7324 Intermediate Similarity NPC55652
0.7297 Intermediate Similarity NPC133377
0.726 Intermediate Similarity NPC326661
0.7231 Intermediate Similarity NPC477750
0.7231 Intermediate Similarity NPC477757
0.7231 Intermediate Similarity NPC477753
0.7231 Intermediate Similarity NPC477763
0.7231 Intermediate Similarity NPC477755
0.7231 Intermediate Similarity NPC477762
0.7188 Intermediate Similarity NPC317023
0.7188 Intermediate Similarity NPC290179
0.7188 Intermediate Similarity NPC34877
0.7162 Intermediate Similarity NPC110813
0.7143 Intermediate Similarity NPC320240
0.7143 Intermediate Similarity NPC20072
0.7143 Intermediate Similarity NPC70756
0.7089 Intermediate Similarity NPC470124
0.7089 Intermediate Similarity NPC470658
0.7089 Intermediate Similarity NPC73166
0.7069 Intermediate Similarity NPC230789
0.7069 Intermediate Similarity NPC252918
0.7015 Intermediate Similarity NPC325773
0.7013 Intermediate Similarity NPC16090
0.6964 Remote Similarity NPC298699
0.6964 Remote Similarity NPC86191
0.6964 Remote Similarity NPC134252
0.6964 Remote Similarity NPC213159
0.6964 Remote Similarity NPC291502
0.6964 Remote Similarity NPC317182
0.6962 Remote Similarity NPC259296
0.6962 Remote Similarity NPC136699
0.6962 Remote Similarity NPC98276
0.6962 Remote Similarity NPC266718
0.6962 Remote Similarity NPC475035
0.6962 Remote Similarity NPC220167
0.6957 Remote Similarity NPC477756
0.6957 Remote Similarity NPC477751
0.6957 Remote Similarity NPC477752
0.6957 Remote Similarity NPC477764
0.6923 Remote Similarity NPC251026
0.6875 Remote Similarity NPC477747
0.6875 Remote Similarity NPC477746
0.6857 Remote Similarity NPC477759
0.6857 Remote Similarity NPC477761
0.6857 Remote Similarity NPC477758
0.6857 Remote Similarity NPC477760
0.6857 Remote Similarity NPC477754
0.6835 Remote Similarity NPC142111
0.6835 Remote Similarity NPC473315
0.6829 Remote Similarity NPC471756
0.6829 Remote Similarity NPC471755
0.6829 Remote Similarity NPC137368
0.6812 Remote Similarity NPC12040
0.6812 Remote Similarity NPC471761
0.6812 Remote Similarity NPC190418
0.6812 Remote Similarity NPC76881
0.6812 Remote Similarity NPC471760
0.6795 Remote Similarity NPC21693
0.6795 Remote Similarity NPC236649
0.6795 Remote Similarity NPC469469
0.679 Remote Similarity NPC470836
0.6765 Remote Similarity NPC268243
0.675 Remote Similarity NPC473308
0.6747 Remote Similarity NPC104129
0.6747 Remote Similarity NPC249408
0.6707 Remote Similarity NPC475186
0.6707 Remote Similarity NPC125142
0.6707 Remote Similarity NPC118077
0.6707 Remote Similarity NPC475037
0.6667 Remote Similarity NPC6848
0.6667 Remote Similarity NPC314821
0.6667 Remote Similarity NPC317501
0.6667 Remote Similarity NPC34581
0.6667 Remote Similarity NPC327253
0.6667 Remote Similarity NPC117596
0.6667 Remote Similarity NPC118078
0.6667 Remote Similarity NPC317626
0.6627 Remote Similarity NPC248312
0.6627 Remote Similarity NPC148534
0.6625 Remote Similarity NPC473500
0.6625 Remote Similarity NPC38295
0.6625 Remote Similarity NPC470313
0.6625 Remote Similarity NPC156089
0.662 Remote Similarity NPC206601
0.6607 Remote Similarity NPC266553
0.6588 Remote Similarity NPC472124
0.6588 Remote Similarity NPC472125
0.6588 Remote Similarity NPC472199
0.6588 Remote Similarity NPC472126
0.6588 Remote Similarity NPC472197
0.6588 Remote Similarity NPC9447
0.6585 Remote Similarity NPC149018
0.6585 Remote Similarity NPC171484
0.6585 Remote Similarity NPC208473
0.6552 Remote Similarity NPC29721
0.6548 Remote Similarity NPC477748
0.6548 Remote Similarity NPC50464
0.6548 Remote Similarity NPC22918
0.6548 Remote Similarity NPC285588
0.6543 Remote Similarity NPC166279
0.6543 Remote Similarity NPC288471
0.6538 Remote Similarity NPC179933
0.6528 Remote Similarity NPC250619
0.6528 Remote Similarity NPC50228
0.6528 Remote Similarity NPC97736
0.6528 Remote Similarity NPC67099
0.6512 Remote Similarity NPC472196
0.6512 Remote Similarity NPC61201
0.6512 Remote Similarity NPC320552
0.6512 Remote Similarity NPC238090
0.6512 Remote Similarity NPC472195
0.6506 Remote Similarity NPC258501
0.6486 Remote Similarity NPC184550
0.6486 Remote Similarity NPC185419
0.6471 Remote Similarity NPC470573
0.6471 Remote Similarity NPC120021
0.6471 Remote Similarity NPC202886
0.6471 Remote Similarity NPC303451
0.6471 Remote Similarity NPC6414
0.6471 Remote Similarity NPC270908
0.6471 Remote Similarity NPC216826
0.6471 Remote Similarity NPC307699
0.6471 Remote Similarity NPC231710
0.6471 Remote Similarity NPC65665
0.6463 Remote Similarity NPC475034
0.6438 Remote Similarity NPC241265
0.6438 Remote Similarity NPC211428
0.6438 Remote Similarity NPC285003
0.6437 Remote Similarity NPC159698
0.6437 Remote Similarity NPC472198
0.6437 Remote Similarity NPC72817
0.6437 Remote Similarity NPC23454
0.6437 Remote Similarity NPC70323
0.6437 Remote Similarity NPC35269
0.6437 Remote Similarity NPC477927
0.6437 Remote Similarity NPC262312
0.6429 Remote Similarity NPC470137
0.64 Remote Similarity NPC291228
0.64 Remote Similarity NPC308096
0.64 Remote Similarity NPC143576
0.6395 Remote Similarity NPC110072
0.6395 Remote Similarity NPC302584
0.6395 Remote Similarity NPC235051

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC155457 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
0.807 Intermediate Similarity NPD905 Approved
0.807 Intermediate Similarity NPD904 Phase 3
0.7797 Intermediate Similarity NPD892 Phase 3
0.7797 Intermediate Similarity NPD889 Approved
0.7797 Intermediate Similarity NPD888 Phase 3
0.7797 Intermediate Similarity NPD891 Phase 3
0.7797 Intermediate Similarity NPD894 Approved
0.7797 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD893 Approved
0.7797 Intermediate Similarity NPD887 Approved
0.7797 Intermediate Similarity NPD895 Approved
0.7627 Intermediate Similarity NPD2269 Approved
0.75 Intermediate Similarity NPD8999 Phase 3
0.75 Intermediate Similarity NPD8993 Phase 1
0.75 Intermediate Similarity NPD8997 Approved
0.75 Intermediate Similarity NPD9000 Phase 3
0.75 Intermediate Similarity NPD8998 Phase 2
0.7241 Intermediate Similarity NPD8965 Approved
0.7241 Intermediate Similarity NPD8966 Approved
0.7143 Intermediate Similarity NPD2267 Suspended
0.697 Remote Similarity NPD6123 Approved
0.6964 Remote Similarity NPD8788 Approved
0.6765 Remote Similarity NPD847 Phase 1
0.6667 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9036 Phase 3
0.6562 Remote Similarity NPD7346 Approved
0.6552 Remote Similarity NPD9006 Approved
0.6515 Remote Similarity NPD369 Approved
0.6429 Remote Similarity NPD1457 Discontinued
0.6389 Remote Similarity NPD898 Approved
0.6389 Remote Similarity NPD897 Approved
0.6389 Remote Similarity NPD896 Approved
0.6167 Remote Similarity NPD9219 Approved
0.6167 Remote Similarity NPD9218 Clinical (unspecified phase)
0.6092 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6066 Remote Similarity NPD8994 Approved
0.5974 Remote Similarity NPD3181 Approved
0.597 Remote Similarity NPD884 Clinical (unspecified phase)
0.597 Remote Similarity NPD885 Approved
0.5921 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8958 Phase 2
0.5833 Remote Similarity NPD8957 Approved
0.5833 Remote Similarity NPD8961 Approved
0.5789 Remote Similarity NPD9445 Approved
0.5758 Remote Similarity NPD9050 Approved
0.5758 Remote Similarity NPD9049 Discontinued
0.5732 Remote Similarity NPD7329 Approved
0.573 Remote Similarity NPD6698 Approved
0.573 Remote Similarity NPD46 Approved
0.5714 Remote Similarity NPD9052 Approved
0.5714 Remote Similarity NPD9053 Approved
0.5714 Remote Similarity NPD9051 Approved
0.5696 Remote Similarity NPD1811 Approved
0.5696 Remote Similarity NPD1810 Approved
0.5606 Remote Similarity NPD1399 Approved
0.5606 Remote Similarity NPD1400 Approved
0.56 Remote Similarity NPD9032 Approved
0.56 Remote Similarity NPD9030 Approved
0.56 Remote Similarity NPD9031 Approved
0.56 Remote Similarity NPD9033 Approved

Structure

External Identifiers

PubChem CID   14239302
ChEMBL   CHEMBL388607
ZINC  

Physicochemical Properties

Molecular Weight:  248.13
ALogP:  -0.7861
MLogP:  2.01
XLogP:  -0.561
# Rotatable Bonds:  10
Polar Surface Area:  99.38
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  17

Download Data

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Similar NPs/Drugs