Natural Product: NPC76881

Natural Product ID:  NPC76881
Common Name:   2-O-(Beta-D-Glucopyranosyl)-1-O-Hexanoyl-Beta-D-Glucopyranose
IUPAC Name:   [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] hexanoate
Synonyms:  
Molecular Formula:   C18H32O12
Standard InCHIKey:  DLGIBAXSKSVPSU-CKNAGHCZSA-N
Standard InCHI:  InChI=1S/C18H32O12/c1-2-3-4-5-10(21)29-18-16(14(25)12(23)9(7-20)28-18)30-17-15(26)13(24)11(22)8(6-19)27-17/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
Canonical SMILES:  CCCCCC(=O)O[C@@H]1O[C@H](CO)[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 = 86.2 % 7673933
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 21159516
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 16 % PubChem BioAssay data set
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 100 % 23985009
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 61.5 % 17567069

  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 NPC76881 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 NPC12040
0.9524 High Similarity NPC50228
0.9524 High Similarity NPC97736
0.9524 High Similarity NPC250619
0.9375 High Similarity NPC211428
0.9375 High Similarity NPC285003
0.9375 High Similarity NPC241265
0.9062 High Similarity NPC206601
0.8955 High Similarity NPC206823
0.8955 High Similarity NPC163812
0.8955 High Similarity NPC39266
0.8955 High Similarity NPC169085
0.8955 High Similarity NPC225748
0.8955 High Similarity NPC9763
0.875 High Similarity NPC471760
0.875 High Similarity NPC471761
0.875 High Similarity NPC190418
0.873 High Similarity NPC325773
0.8571 High Similarity NPC477350
0.8529 High Similarity NPC184550
0.8529 High Similarity NPC185419
0.8525 High Similarity NPC472025
0.8451 Intermediate Similarity NPC476782
0.8451 Intermediate Similarity NPC216883
0.8451 Intermediate Similarity NPC476781
0.8451 Intermediate Similarity NPC476783
0.8406 Intermediate Similarity NPC291228
0.8406 Intermediate Similarity NPC308096
0.8387 Intermediate Similarity NPC322855
0.8387 Intermediate Similarity NPC320032
0.8358 Intermediate Similarity NPC67099
0.8333 Intermediate Similarity NPC281563
0.8333 Intermediate Similarity NPC303727
0.8333 Intermediate Similarity NPC477320
0.8333 Intermediate Similarity NPC477330
0.8333 Intermediate Similarity NPC109887
0.8333 Intermediate Similarity NPC146380
0.8333 Intermediate Similarity NPC477328
0.8333 Intermediate Similarity NPC475425
0.8333 Intermediate Similarity NPC477323
0.8333 Intermediate Similarity NPC477329
0.8333 Intermediate Similarity NPC477326
0.8333 Intermediate Similarity NPC113745
0.8333 Intermediate Similarity NPC477325
0.8219 Intermediate Similarity NPC22742
0.8219 Intermediate Similarity NPC477346
0.8219 Intermediate Similarity NPC158302
0.8219 Intermediate Similarity NPC146992
0.8219 Intermediate Similarity NPC477344
0.8219 Intermediate Similarity NPC294748
0.8219 Intermediate Similarity NPC85759
0.8209 Intermediate Similarity NPC32148
0.8167 Intermediate Similarity NPC89145
0.8167 Intermediate Similarity NPC246558
0.8167 Intermediate Similarity NPC145112
0.8167 Intermediate Similarity NPC58629
0.8167 Intermediate Similarity NPC157514
0.8167 Intermediate Similarity NPC269166
0.8167 Intermediate Similarity NPC165198
0.8167 Intermediate Similarity NPC67660
0.8167 Intermediate Similarity NPC242073
0.8167 Intermediate Similarity NPC107914
0.8154 Intermediate Similarity NPC268243
0.8125 Intermediate Similarity NPC477757
0.8125 Intermediate Similarity NPC477763
0.8125 Intermediate Similarity NPC477762
0.8125 Intermediate Similarity NPC477755
0.8125 Intermediate Similarity NPC477753
0.8125 Intermediate Similarity NPC477750
0.8116 Intermediate Similarity NPC53760
0.8116 Intermediate Similarity NPC52268
0.8108 Intermediate Similarity NPC267592
0.8095 Intermediate Similarity NPC34877
0.8095 Intermediate Similarity NPC290179
0.8095 Intermediate Similarity NPC317023
0.8 Intermediate Similarity NPC477331
0.8 Intermediate Similarity NPC477319
0.8 Intermediate Similarity NPC184915
0.8 Intermediate Similarity NPC119583
0.8 Intermediate Similarity NPC27289
0.8 Intermediate Similarity NPC475327
0.8 Intermediate Similarity NPC307400
0.8 Intermediate Similarity NPC186992
0.8 Intermediate Similarity NPC290012
0.8 Intermediate Similarity NPC238056
0.8 Intermediate Similarity NPC224953
0.8 Intermediate Similarity NPC173328
0.8 Intermediate Similarity NPC476087
0.8 Intermediate Similarity NPC477318
0.8 Intermediate Similarity NPC169345
0.8 Intermediate Similarity NPC475270
0.8 Intermediate Similarity NPC123204
0.8 Intermediate Similarity NPC297768
0.8 Intermediate Similarity NPC475667
0.8 Intermediate Similarity NPC143421
0.8 Intermediate Similarity NPC472204
0.8 Intermediate Similarity NPC477317
0.8 Intermediate Similarity NPC477347
0.8 Intermediate Similarity NPC126685
0.8 Intermediate Similarity NPC472203
0.8 Intermediate Similarity NPC269318
0.8 Intermediate Similarity NPC472201
0.8 Intermediate Similarity NPC472202
0.8 Intermediate Similarity NPC259294
0.8 Intermediate Similarity NPC115013
0.8 Intermediate Similarity NPC44782
0.8 Intermediate Similarity NPC472205
0.8 Intermediate Similarity NPC183888
0.8 Intermediate Similarity NPC472200
0.8 Intermediate Similarity NPC89843
0.7945 Intermediate Similarity NPC110813
0.7838 Intermediate Similarity NPC133377
0.7833 Intermediate Similarity NPC233726
0.7833 Intermediate Similarity NPC124963
0.7833 Intermediate Similarity NPC23134
0.7833 Intermediate Similarity NPC326533
0.7792 Intermediate Similarity NPC477332
0.7792 Intermediate Similarity NPC60849
0.7792 Intermediate Similarity NPC473500
0.7792 Intermediate Similarity NPC470313
0.7792 Intermediate Similarity NPC38295
0.7792 Intermediate Similarity NPC156089
0.7792 Intermediate Similarity NPC472352
0.7778 Intermediate Similarity NPC148424
0.7581 Intermediate Similarity NPC130683
0.7581 Intermediate Similarity NPC323361
0.7576 Intermediate Similarity NPC472026
0.7536 Intermediate Similarity NPC477751
0.7536 Intermediate Similarity NPC477756
0.7536 Intermediate Similarity NPC477752
0.7536 Intermediate Similarity NPC477764
0.7532 Intermediate Similarity NPC236649
0.7532 Intermediate Similarity NPC21693
0.75 Intermediate Similarity NPC157193
0.75 Intermediate Similarity NPC299781
0.75 Intermediate Similarity NPC282143
0.75 Intermediate Similarity NPC42503
0.75 Intermediate Similarity NPC6848
0.7429 Intermediate Similarity NPC477754
0.7429 Intermediate Similarity NPC477761
0.7429 Intermediate Similarity NPC477760
0.7429 Intermediate Similarity NPC477759
0.7429 Intermediate Similarity NPC477758
0.7391 Intermediate Similarity NPC147292
0.7385 Intermediate Similarity NPC219040
0.7353 Intermediate Similarity NPC317651
0.7353 Intermediate Similarity NPC258690
0.7333 Intermediate Similarity NPC14144
0.7284 Intermediate Similarity NPC470657
0.725 Intermediate Similarity NPC288471
0.7195 Intermediate Similarity NPC31349
0.7188 Intermediate Similarity NPC320588
0.7188 Intermediate Similarity NPC469937
0.7188 Intermediate Similarity NPC23155
0.7188 Intermediate Similarity NPC53463
0.7179 Intermediate Similarity NPC163362
0.7179 Intermediate Similarity NPC127295
0.7167 Intermediate Similarity NPC321087
0.7167 Intermediate Similarity NPC277475
0.716 Intermediate Similarity NPC83839
0.7123 Intermediate Similarity NPC474078
0.7097 Intermediate Similarity NPC323574
0.7059 Intermediate Similarity NPC477349
0.7013 Intermediate Similarity NPC474003
0.7 Intermediate Similarity NPC255377
0.7 Intermediate Similarity NPC69445
0.7 Intermediate Similarity NPC165846
0.7 Intermediate Similarity NPC289758
0.7 Intermediate Similarity NPC73906
0.7 Intermediate Similarity NPC199857
0.7 Intermediate Similarity NPC92246
0.7 Intermediate Similarity NPC285364
0.7 Intermediate Similarity NPC21209
0.7 Intermediate Similarity NPC176017
0.6988 Remote Similarity NPC51662
0.6988 Remote Similarity NPC314364
0.6941 Remote Similarity NPC120021
0.6941 Remote Similarity NPC216826
0.6941 Remote Similarity NPC270908
0.6941 Remote Similarity NPC470573
0.6941 Remote Similarity NPC231710
0.6941 Remote Similarity NPC65665
0.6935 Remote Similarity NPC82512
0.6912 Remote Similarity NPC143326
0.6905 Remote Similarity NPC470009
0.6897 Remote Similarity NPC44682
0.6897 Remote Similarity NPC163409
0.6897 Remote Similarity NPC477348
0.6897 Remote Similarity NPC477345
0.6897 Remote Similarity NPC238264
0.6892 Remote Similarity NPC321873
0.6866 Remote Similarity NPC220922
0.6857 Remote Similarity NPC277570
0.6829 Remote Similarity NPC125253
0.6829 Remote Similarity NPC192025
0.6829 Remote Similarity NPC253975
0.6812 Remote Similarity NPC155457
0.679 Remote Similarity NPC248415
0.6786 Remote Similarity NPC118077
0.6786 Remote Similarity NPC475186

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC76881 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
0.8219 Intermediate Similarity NPD7329 Approved
0.8209 Intermediate Similarity NPD898 Approved
0.8209 Intermediate Similarity NPD897 Approved
0.8209 Intermediate Similarity NPD896 Approved
0.8167 Intermediate Similarity NPD891 Phase 3
0.8167 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.8167 Intermediate Similarity NPD892 Phase 3
0.8167 Intermediate Similarity NPD893 Approved
0.8167 Intermediate Similarity NPD888 Phase 3
0.8143 Intermediate Similarity NPD3181 Approved
0.8 Intermediate Similarity NPD2269 Approved
0.7846 Intermediate Similarity NPD6123 Approved
0.7833 Intermediate Similarity NPD904 Phase 3
0.7833 Intermediate Similarity NPD905 Approved
0.7581 Intermediate Similarity NPD889 Approved
0.7581 Intermediate Similarity NPD894 Approved
0.7581 Intermediate Similarity NPD887 Approved
0.7581 Intermediate Similarity NPD895 Approved
0.746 Intermediate Similarity NPD7346 Approved
0.7353 Intermediate Similarity NPD8961 Approved
0.7188 Intermediate Similarity NPD3728 Approved
0.7188 Intermediate Similarity NPD3730 Approved
0.7 Intermediate Similarity NPD8997 Approved
0.7 Intermediate Similarity NPD8998 Phase 2
0.7 Intermediate Similarity NPD8993 Phase 1
0.7 Intermediate Similarity NPD9000 Phase 3
0.7 Intermediate Similarity NPD8999 Phase 3
0.697 Remote Similarity NPD2267 Suspended
0.6866 Remote Similarity NPD369 Approved
0.6866 Remote Similarity NPD8959 Approved
0.6774 Remote Similarity NPD8966 Approved
0.6774 Remote Similarity NPD8965 Approved
0.662 Remote Similarity NPD847 Phase 1
0.6591 Remote Similarity NPD1447 Phase 3
0.6591 Remote Similarity NPD1446 Phase 3
0.6556 Remote Similarity NPD6428 Approved
0.6515 Remote Similarity NPD9036 Phase 3
0.6515 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6508 Remote Similarity NPD6125 Clinical (unspecified phase)
0.65 Remote Similarity NPD8788 Approved
0.6462 Remote Similarity NPD1400 Approved
0.6462 Remote Similarity NPD1399 Approved
0.6447 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6413 Remote Similarity NPD2255 Approved
0.6383 Remote Similarity NPD8139 Approved
0.6383 Remote Similarity NPD8082 Approved
0.6383 Remote Similarity NPD8138 Approved
0.6383 Remote Similarity NPD7139 Approved
0.6383 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6383 Remote Similarity NPD8083 Approved
0.6383 Remote Similarity NPD7140 Approved
0.6383 Remote Similarity NPD8085 Approved
0.6383 Remote Similarity NPD8086 Approved
0.6383 Remote Similarity NPD8084 Approved
0.6316 Remote Similarity NPD8275 Approved
0.6316 Remote Similarity NPD8276 Approved
0.631 Remote Similarity NPD3670 Clinical (unspecified phase)
0.631 Remote Similarity NPD3669 Approved
0.625 Remote Similarity NPD3716 Discontinued
0.625 Remote Similarity NPD8081 Approved
0.6186 Remote Similarity NPD8393 Approved
0.6129 Remote Similarity NPD9006 Approved
0.6129 Remote Similarity NPD881 Approved
0.6125 Remote Similarity NPD376 Approved
0.6125 Remote Similarity NPD11 Approved
0.6122 Remote Similarity NPD8307 Discontinued
0.6122 Remote Similarity NPD8140 Approved
0.6119 Remote Similarity NPD9007 Approved
0.6119 Remote Similarity NPD9011 Approved
0.6119 Remote Similarity NPD8960 Approved
0.6119 Remote Similarity NPD64 Approved
0.6119 Remote Similarity NPD9008 Approved
0.6119 Remote Similarity NPD72 Approved
0.6119 Remote Similarity NPD9010 Approved
0.6119 Remote Similarity NPD65 Approved
0.6119 Remote Similarity NPD9009 Approved
0.6119 Remote Similarity NPD66 Approved
0.6081 Remote Similarity NPD1457 Discontinued
0.6 Remote Similarity NPD73 Approved
0.6 Remote Similarity NPD6941 Approved
0.6 Remote Similarity NPD8306 Approved
0.6 Remote Similarity NPD8305 Approved
0.5941 Remote Similarity NPD8087 Discontinued
0.5918 Remote Similarity NPD8170 Clinical (unspecified phase)
0.59 Remote Similarity NPD6686 Approved
0.5882 Remote Similarity NPD1780 Approved
0.5882 Remote Similarity NPD1779 Approved
0.5867 Remote Similarity NPD7909 Approved
0.5857 Remote Similarity NPD885 Approved
0.5857 Remote Similarity NPD884 Clinical (unspecified phase)
0.5842 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5824 Remote Similarity NPD46 Approved
0.5824 Remote Similarity NPD6698 Approved
0.5816 Remote Similarity NPD8045 Clinical (unspecified phase)
0.5781 Remote Similarity NPD9219 Approved
0.5781 Remote Similarity NPD2699 Approved
0.5781 Remote Similarity NPD9218 Clinical (unspecified phase)
0.5778 Remote Similarity NPD618 Clinical (unspecified phase)
0.5769 Remote Similarity NPD8133 Approved
0.5758 Remote Similarity NPD2266 Phase 2
0.575 Remote Similarity NPD6704 Discontinued
0.573 Remote Similarity NPD3200 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5692 Remote Similarity NPD8994 Approved
0.5667 Remote Similarity NPD3207 Approved
0.5667 Remote Similarity NPD3203 Approved
0.5667 Remote Similarity NPD3201 Approved
0.5667 Remote Similarity NPD3208 Approved
0.5667 Remote Similarity NPD3202 Approved
0.5667 Remote Similarity NPD4759 Clinical (unspecified phase)
0.5667 Remote Similarity NPD3209 Approved
0.5652 Remote Similarity NPD9050 Approved
0.5652 Remote Similarity NPD9049 Discontinued
0.561 Remote Similarity NPD1811 Approved
0.561 Remote Similarity NPD1810 Approved
0.5607 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5607 Remote Similarity NPD8295 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   16680919
ChEMBL   CHEMBL388745
ZINC  

Physicochemical Properties

Molecular Weight:  440.19
ALogP:  -4.669
MLogP:  2.12
XLogP:  -0.963
# Rotatable Bonds:  18
Polar Surface Area:  195.6
# H-Bond Aceptor:  12
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  30

Download Data

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