Natural Product: NPC250619

Natural Product ID:  NPC250619
Common Name:   2,6-Di-O-(Beta-D-Glucopyranosyl)-1-O-Hexanoyl-Beta-D-Glucopyranose
IUPAC Name:   [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate
Synonyms:  
Molecular Formula:   C24H42O17
Standard InCHIKey:  CPIWSFYBNFDJMU-NGSWZWPMSA-N
Standard InCHI:  InChI=1S/C24H42O17/c1-2-3-4-5-12(27)40-24-21(41-23-20(35)17(32)14(29)10(7-26)38-23)18(33)15(30)11(39-24)8-36-22-19(34)16(31)13(28)9(6-25)37-22/h9-11,13-26,28-35H,2-8H2,1H3/t9-,10-,11-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1
Canonical SMILES:  CCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)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 = 83.1 % 7673933
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 58.6 % 19877653
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 21159516
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 14.1 % PubChem BioAssay data set
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 100 % 19140696

  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 NPC250619 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
0.9524 High Similarity NPC76881
0.9524 High Similarity NPC12040
0.9403 High Similarity NPC169085
0.9403 High Similarity NPC225748
0.9403 High Similarity NPC163812
0.9403 High Similarity NPC9763
0.9403 High Similarity NPC39266
0.9118 High Similarity NPC206823
0.9091 High Similarity NPC97736
0.9091 High Similarity NPC50228
0.9 High Similarity NPC477350
0.8955 High Similarity NPC211428
0.8955 High Similarity NPC285003
0.8955 High Similarity NPC241265
0.8873 High Similarity NPC216883
0.8873 High Similarity NPC476783
0.8873 High Similarity NPC476781
0.8873 High Similarity NPC476782
0.8806 High Similarity NPC67099
0.875 High Similarity NPC477326
0.875 High Similarity NPC146380
0.875 High Similarity NPC477328
0.875 High Similarity NPC109887
0.875 High Similarity NPC477323
0.875 High Similarity NPC113745
0.875 High Similarity NPC281563
0.875 High Similarity NPC475425
0.875 High Similarity NPC477320
0.875 High Similarity NPC477329
0.875 High Similarity NPC477325
0.875 High Similarity NPC477330
0.8657 High Similarity NPC206601
0.863 High Similarity NPC477344
0.863 High Similarity NPC146992
0.863 High Similarity NPC85759
0.863 High Similarity NPC477346
0.863 High Similarity NPC22742
0.863 High Similarity NPC158302
0.863 High Similarity NPC294748
0.8571 High Similarity NPC317023
0.8551 High Similarity NPC52268
0.8551 High Similarity NPC53760
0.8514 High Similarity NPC267592
0.84 Intermediate Similarity NPC472200
0.84 Intermediate Similarity NPC477318
0.84 Intermediate Similarity NPC297768
0.84 Intermediate Similarity NPC269318
0.84 Intermediate Similarity NPC27289
0.84 Intermediate Similarity NPC472203
0.84 Intermediate Similarity NPC184915
0.84 Intermediate Similarity NPC472204
0.84 Intermediate Similarity NPC259294
0.84 Intermediate Similarity NPC477347
0.84 Intermediate Similarity NPC475270
0.84 Intermediate Similarity NPC119583
0.84 Intermediate Similarity NPC475327
0.84 Intermediate Similarity NPC173328
0.84 Intermediate Similarity NPC238056
0.84 Intermediate Similarity NPC44782
0.84 Intermediate Similarity NPC476087
0.84 Intermediate Similarity NPC290012
0.84 Intermediate Similarity NPC143421
0.84 Intermediate Similarity NPC183888
0.84 Intermediate Similarity NPC115013
0.84 Intermediate Similarity NPC224953
0.84 Intermediate Similarity NPC123204
0.84 Intermediate Similarity NPC472205
0.84 Intermediate Similarity NPC89843
0.84 Intermediate Similarity NPC186992
0.84 Intermediate Similarity NPC477331
0.84 Intermediate Similarity NPC475667
0.84 Intermediate Similarity NPC307400
0.84 Intermediate Similarity NPC126685
0.84 Intermediate Similarity NPC477317
0.84 Intermediate Similarity NPC472201
0.84 Intermediate Similarity NPC169345
0.84 Intermediate Similarity NPC472202
0.84 Intermediate Similarity NPC477319
0.8358 Intermediate Similarity NPC471761
0.8358 Intermediate Similarity NPC471760
0.8358 Intermediate Similarity NPC190418
0.8333 Intermediate Similarity NPC325773
0.8182 Intermediate Similarity NPC472352
0.8182 Intermediate Similarity NPC477332
0.8182 Intermediate Similarity NPC60849
0.8169 Intermediate Similarity NPC185419
0.8169 Intermediate Similarity NPC184550
0.8125 Intermediate Similarity NPC472025
0.8056 Intermediate Similarity NPC291228
0.8056 Intermediate Similarity NPC308096
0.8 Intermediate Similarity NPC290179
0.8 Intermediate Similarity NPC34877
0.8 Intermediate Similarity NPC320032
0.8 Intermediate Similarity NPC322855
0.7941 Intermediate Similarity NPC6848
0.7937 Intermediate Similarity NPC303727
0.7857 Intermediate Similarity NPC32148
0.7794 Intermediate Similarity NPC268243
0.7778 Intermediate Similarity NPC89145
0.7778 Intermediate Similarity NPC269166
0.7778 Intermediate Similarity NPC107914
0.7778 Intermediate Similarity NPC157514
0.7778 Intermediate Similarity NPC145112
0.7778 Intermediate Similarity NPC67660
0.7778 Intermediate Similarity NPC165198
0.7778 Intermediate Similarity NPC246558
0.7778 Intermediate Similarity NPC58629
0.7778 Intermediate Similarity NPC242073
0.7761 Intermediate Similarity NPC477750
0.7761 Intermediate Similarity NPC477755
0.7761 Intermediate Similarity NPC477753
0.7761 Intermediate Similarity NPC477762
0.7761 Intermediate Similarity NPC477757
0.7761 Intermediate Similarity NPC477763
0.7632 Intermediate Similarity NPC110813
0.7532 Intermediate Similarity NPC133377
0.75 Intermediate Similarity NPC473500
0.75 Intermediate Similarity NPC470313
0.75 Intermediate Similarity NPC38295
0.75 Intermediate Similarity NPC156089
0.746 Intermediate Similarity NPC326533
0.746 Intermediate Similarity NPC233726
0.746 Intermediate Similarity NPC124963
0.746 Intermediate Similarity NPC23134
0.7424 Intermediate Similarity NPC148424
0.7412 Intermediate Similarity NPC477349
0.725 Intermediate Similarity NPC236649
0.725 Intermediate Similarity NPC21693
0.7246 Intermediate Similarity NPC472026
0.7241 Intermediate Similarity NPC477348
0.7241 Intermediate Similarity NPC238264
0.7241 Intermediate Similarity NPC163409
0.7241 Intermediate Similarity NPC44682
0.7241 Intermediate Similarity NPC477345
0.7231 Intermediate Similarity NPC130683
0.7231 Intermediate Similarity NPC323361
0.7222 Intermediate Similarity NPC477756
0.7222 Intermediate Similarity NPC477751
0.7222 Intermediate Similarity NPC477764
0.7222 Intermediate Similarity NPC477752
0.716 Intermediate Similarity NPC248415
0.7143 Intermediate Similarity NPC299781
0.7143 Intermediate Similarity NPC157193
0.7143 Intermediate Similarity NPC42503
0.7143 Intermediate Similarity NPC51662
0.7143 Intermediate Similarity NPC282143
0.7123 Intermediate Similarity NPC477754
0.7123 Intermediate Similarity NPC477758
0.7123 Intermediate Similarity NPC477760
0.7123 Intermediate Similarity NPC477759
0.7123 Intermediate Similarity NPC477761
0.7083 Intermediate Similarity NPC147292
0.7079 Intermediate Similarity NPC476066
0.7079 Intermediate Similarity NPC473765
0.7079 Intermediate Similarity NPC475593
0.7079 Intermediate Similarity NPC475525
0.7079 Intermediate Similarity NPC475540
0.7079 Intermediate Similarity NPC475375
0.7079 Intermediate Similarity NPC475164
0.7079 Intermediate Similarity NPC475241
0.7079 Intermediate Similarity NPC473605
0.7059 Intermediate Similarity NPC219040
0.7042 Intermediate Similarity NPC317651
0.7042 Intermediate Similarity NPC258690
0.7024 Intermediate Similarity NPC470657
0.6988 Remote Similarity NPC288471
0.6984 Remote Similarity NPC14144
0.6977 Remote Similarity NPC285588
0.6941 Remote Similarity NPC31349
0.6914 Remote Similarity NPC163362
0.6914 Remote Similarity NPC127295
0.6905 Remote Similarity NPC83839
0.6897 Remote Similarity NPC270908
0.6897 Remote Similarity NPC65665
0.6897 Remote Similarity NPC216826
0.6897 Remote Similarity NPC470573
0.6897 Remote Similarity NPC120021
0.6897 Remote Similarity NPC231710
0.6866 Remote Similarity NPC469937
0.6866 Remote Similarity NPC23155
0.6866 Remote Similarity NPC53463
0.6866 Remote Similarity NPC320588
0.6842 Remote Similarity NPC474078
0.6825 Remote Similarity NPC277475
0.6825 Remote Similarity NPC321087
0.6818 Remote Similarity NPC110072
0.6778 Remote Similarity NPC469543
0.6774 Remote Similarity NPC188453
0.6774 Remote Similarity NPC42320
0.6769 Remote Similarity NPC323574
0.675 Remote Similarity NPC474003
0.6744 Remote Similarity NPC314364
0.6703 Remote Similarity NPC143446
0.6667 Remote Similarity NPC92246
0.6667 Remote Similarity NPC21209
0.6667 Remote Similarity NPC176017
0.6667 Remote Similarity NPC289758
0.6667 Remote Similarity NPC255377
0.6667 Remote Similarity NPC165846
0.6667 Remote Similarity NPC470009

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250619 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
0.863 High Similarity NPD7329 Approved
0.8308 Intermediate Similarity NPD6123 Approved
0.8056 Intermediate Similarity NPD3181 Approved
0.7937 Intermediate Similarity NPD7346 Approved
0.7857 Intermediate Similarity NPD898 Approved
0.7857 Intermediate Similarity NPD896 Approved
0.7857 Intermediate Similarity NPD897 Approved
0.7778 Intermediate Similarity NPD893 Approved
0.7778 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD891 Phase 3
0.7778 Intermediate Similarity NPD888 Phase 3
0.7778 Intermediate Similarity NPD892 Phase 3
0.7619 Intermediate Similarity NPD2269 Approved
0.746 Intermediate Similarity NPD904 Phase 3
0.746 Intermediate Similarity NPD905 Approved
0.7231 Intermediate Similarity NPD889 Approved
0.7231 Intermediate Similarity NPD887 Approved
0.7231 Intermediate Similarity NPD895 Approved
0.7231 Intermediate Similarity NPD894 Approved
0.7042 Intermediate Similarity NPD8961 Approved
0.6866 Remote Similarity NPD3730 Approved
0.6866 Remote Similarity NPD3728 Approved
0.6812 Remote Similarity NPD369 Approved
0.6702 Remote Similarity NPD7140 Approved
0.6702 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6702 Remote Similarity NPD7139 Approved
0.6667 Remote Similarity NPD8993 Phase 1
0.6667 Remote Similarity NPD8997 Approved
0.6667 Remote Similarity NPD8998 Phase 2
0.6667 Remote Similarity NPD8999 Phase 3
0.6667 Remote Similarity NPD2267 Suspended
0.6667 Remote Similarity NPD9000 Phase 3
0.6571 Remote Similarity NPD8959 Approved
0.6462 Remote Similarity NPD8965 Approved
0.6462 Remote Similarity NPD8966 Approved
0.6374 Remote Similarity NPD1446 Phase 3
0.6374 Remote Similarity NPD1447 Phase 3
0.6351 Remote Similarity NPD847 Phase 1
0.6344 Remote Similarity NPD6428 Approved
0.6279 Remote Similarity NPD3669 Approved
0.6279 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6232 Remote Similarity NPD9036 Phase 3
0.6232 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6212 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6211 Remote Similarity NPD2255 Approved
0.6203 Remote Similarity NPD7532 Clinical (unspecified phase)
0.619 Remote Similarity NPD8788 Approved
0.6186 Remote Similarity NPD8083 Approved
0.6186 Remote Similarity NPD8139 Approved
0.6186 Remote Similarity NPD8085 Approved
0.6186 Remote Similarity NPD8138 Approved
0.6186 Remote Similarity NPD8086 Approved
0.6186 Remote Similarity NPD8084 Approved
0.6186 Remote Similarity NPD8082 Approved
0.6176 Remote Similarity NPD1399 Approved
0.6176 Remote Similarity NPD1400 Approved
0.6162 Remote Similarity NPD8393 Approved
0.6122 Remote Similarity NPD8276 Approved
0.6122 Remote Similarity NPD8275 Approved
0.6105 Remote Similarity NPD881 Approved
0.6061 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8081 Approved
0.6058 Remote Similarity NPD8133 Approved
0.6044 Remote Similarity NPD3716 Discontinued
0.598 Remote Similarity NPD6941 Approved
0.5941 Remote Similarity NPD8140 Approved
0.5941 Remote Similarity NPD8307 Discontinued
0.5904 Remote Similarity NPD376 Approved
0.5904 Remote Similarity NPD11 Approved
0.5882 Remote Similarity NPD6686 Approved
0.5862 Remote Similarity NPD1780 Approved
0.5862 Remote Similarity NPD1779 Approved
0.5857 Remote Similarity NPD8960 Approved
0.5857 Remote Similarity NPD9010 Approved
0.5857 Remote Similarity NPD72 Approved
0.5857 Remote Similarity NPD65 Approved
0.5857 Remote Similarity NPD66 Approved
0.5857 Remote Similarity NPD9008 Approved
0.5857 Remote Similarity NPD64 Approved
0.5857 Remote Similarity NPD9009 Approved
0.5857 Remote Similarity NPD9011 Approved
0.5857 Remote Similarity NPD9007 Approved
0.5846 Remote Similarity NPD9006 Approved
0.5844 Remote Similarity NPD1457 Discontinued
0.5844 Remote Similarity NPD7909 Approved
0.5825 Remote Similarity NPD8305 Approved
0.5825 Remote Similarity NPD8306 Approved
0.5825 Remote Similarity NPD8132 Clinical (unspecified phase)
0.58 Remote Similarity NPD8045 Clinical (unspecified phase)
0.5769 Remote Similarity NPD8087 Discontinued
0.5753 Remote Similarity NPD73 Approved
0.5714 Remote Similarity NPD3200 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5684 Remote Similarity NPD8171 Discontinued
0.5652 Remote Similarity NPD3201 Approved
0.5652 Remote Similarity NPD3202 Approved
0.5652 Remote Similarity NPD3208 Approved
0.5652 Remote Similarity NPD3209 Approved
0.5652 Remote Similarity NPD3207 Approved
0.5652 Remote Similarity NPD3203 Approved
0.5638 Remote Similarity NPD6698 Approved
0.5638 Remote Similarity NPD46 Approved
0.5616 Remote Similarity NPD885 Approved
0.5616 Remote Similarity NPD884 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44423082
ChEMBL   CHEMBL227901
ZINC  

Physicochemical Properties

Molecular Weight:  602.24
ALogP:  -6.4159
MLogP:  2.23
XLogP:  -2.5
# Rotatable Bonds:  24
Polar Surface Area:  274.75
# H-Bond Aceptor:  17
# H-Bond Donor:  10
# Rings:  3
# Heavy Atoms:  41

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