Natural Product: NPC241265

Natural Product ID:  NPC241265
Common Name:   2-O-(Beta-D-Glucopyranosyl)-1-O-Octanoyl-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] octanoate
Synonyms:  
Molecular Formula:   C20H36O12
Standard InCHIKey:  PKTOHQWFHRKNMN-SYVJZRHHSA-N
Standard InCHI:  InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(23)31-20-18(16(27)14(25)11(9-22)30-20)32-19-17(28)15(26)13(24)10(8-21)29-19/h10-11,13-22,24-28H,2-9H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
Canonical SMILES:  CCCCCCCC(=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 = 85.7 % 21868221
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 17190444
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 15.3 % 17698631
NPT32 Organism Mus musculus Mus musculus ID50 = 0.79 ug 16499322
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Activity = 100 % 2657065
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 56.4 % 26317881

  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 NPC241265 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 NPC285003
0.9844 High Similarity NPC50228
0.9844 High Similarity NPC97736
0.9692 High Similarity NPC211428
0.9688 High Similarity NPC206601
0.9552 High Similarity NPC206823
0.9552 High Similarity NPC163812
0.9375 High Similarity NPC76881
0.9375 High Similarity NPC12040
0.9265 High Similarity NPC225748
0.9265 High Similarity NPC9763
0.9265 High Similarity NPC39266
0.9265 High Similarity NPC169085
0.9143 High Similarity NPC477350
0.9118 High Similarity NPC184550
0.9118 High Similarity NPC185419
0.9077 High Similarity NPC190418
0.9077 High Similarity NPC471761
0.9077 High Similarity NPC471760
0.9062 High Similarity NPC325773
0.9014 High Similarity NPC476783
0.9014 High Similarity NPC216883
0.9014 High Similarity NPC476781
0.9014 High Similarity NPC476782
0.8986 High Similarity NPC291228
0.8986 High Similarity NPC308096
0.8955 High Similarity NPC250619
0.8889 High Similarity NPC475425
0.8889 High Similarity NPC477320
0.8889 High Similarity NPC477325
0.8889 High Similarity NPC477323
0.8889 High Similarity NPC477329
0.8889 High Similarity NPC146380
0.8889 High Similarity NPC109887
0.8889 High Similarity NPC281563
0.8889 High Similarity NPC477330
0.8889 High Similarity NPC477326
0.8889 High Similarity NPC477328
0.8889 High Similarity NPC113745
0.8767 High Similarity NPC294748
0.8767 High Similarity NPC22742
0.8767 High Similarity NPC477346
0.8767 High Similarity NPC146992
0.8767 High Similarity NPC477344
0.8767 High Similarity NPC158302
0.8767 High Similarity NPC85759
0.8676 High Similarity NPC67099
0.8649 High Similarity NPC267592
0.8533 High Similarity NPC119583
0.8533 High Similarity NPC184915
0.8533 High Similarity NPC477331
0.8533 High Similarity NPC472205
0.8533 High Similarity NPC115013
0.8533 High Similarity NPC169345
0.8533 High Similarity NPC297768
0.8533 High Similarity NPC477317
0.8533 High Similarity NPC290012
0.8533 High Similarity NPC259294
0.8533 High Similarity NPC477347
0.8533 High Similarity NPC173328
0.8533 High Similarity NPC472202
0.8533 High Similarity NPC475270
0.8533 High Similarity NPC477319
0.8533 High Similarity NPC472200
0.8533 High Similarity NPC123204
0.8533 High Similarity NPC44782
0.8533 High Similarity NPC472203
0.8533 High Similarity NPC476087
0.8533 High Similarity NPC89843
0.8533 High Similarity NPC269318
0.8533 High Similarity NPC475667
0.8533 High Similarity NPC183888
0.8533 High Similarity NPC126685
0.8533 High Similarity NPC475327
0.8533 High Similarity NPC477318
0.8533 High Similarity NPC307400
0.8533 High Similarity NPC224953
0.8533 High Similarity NPC27289
0.8533 High Similarity NPC143421
0.8533 High Similarity NPC472204
0.8533 High Similarity NPC472201
0.8533 High Similarity NPC186992
0.8533 High Similarity NPC238056
0.8462 Intermediate Similarity NPC477750
0.8462 Intermediate Similarity NPC477763
0.8462 Intermediate Similarity NPC477755
0.8462 Intermediate Similarity NPC477757
0.8462 Intermediate Similarity NPC477753
0.8462 Intermediate Similarity NPC477762
0.8429 Intermediate Similarity NPC52268
0.8429 Intermediate Similarity NPC53760
0.8312 Intermediate Similarity NPC60849
0.8312 Intermediate Similarity NPC470313
0.8312 Intermediate Similarity NPC473500
0.8312 Intermediate Similarity NPC38295
0.8312 Intermediate Similarity NPC472352
0.8312 Intermediate Similarity NPC156089
0.8312 Intermediate Similarity NPC477332
0.8281 Intermediate Similarity NPC472025
0.8125 Intermediate Similarity NPC148424
0.8052 Intermediate Similarity NPC21693
0.8052 Intermediate Similarity NPC236649
0.7879 Intermediate Similarity NPC320032
0.7879 Intermediate Similarity NPC322855
0.7857 Intermediate Similarity NPC477756
0.7857 Intermediate Similarity NPC477764
0.7857 Intermediate Similarity NPC477751
0.7857 Intermediate Similarity NPC477752
0.7812 Intermediate Similarity NPC303727
0.7812 Intermediate Similarity NPC53463
0.7812 Intermediate Similarity NPC469937
0.7812 Intermediate Similarity NPC320588
0.7812 Intermediate Similarity NPC23155
0.7778 Intermediate Similarity NPC470657
0.775 Intermediate Similarity NPC288471
0.7746 Intermediate Similarity NPC477760
0.7746 Intermediate Similarity NPC477758
0.7746 Intermediate Similarity NPC477754
0.7746 Intermediate Similarity NPC477759
0.7746 Intermediate Similarity NPC477761
0.7746 Intermediate Similarity NPC32148
0.7683 Intermediate Similarity NPC31349
0.7681 Intermediate Similarity NPC268243
0.7656 Intermediate Similarity NPC67660
0.7656 Intermediate Similarity NPC157514
0.7656 Intermediate Similarity NPC165198
0.7656 Intermediate Similarity NPC89145
0.7656 Intermediate Similarity NPC246558
0.7656 Intermediate Similarity NPC242073
0.7656 Intermediate Similarity NPC145112
0.7656 Intermediate Similarity NPC269166
0.7656 Intermediate Similarity NPC58629
0.7656 Intermediate Similarity NPC107914
0.7654 Intermediate Similarity NPC83839
0.7612 Intermediate Similarity NPC290179
0.7612 Intermediate Similarity NPC317023
0.7612 Intermediate Similarity NPC34877
0.7532 Intermediate Similarity NPC110813
0.7532 Intermediate Similarity NPC474003
0.7529 Intermediate Similarity NPC477349
0.747 Intermediate Similarity NPC51662
0.747 Intermediate Similarity NPC314364
0.7436 Intermediate Similarity NPC133377
0.7432 Intermediate Similarity NPC321873
0.7391 Intermediate Similarity NPC472026
0.7381 Intermediate Similarity NPC470009
0.7356 Intermediate Similarity NPC477345
0.7356 Intermediate Similarity NPC44682
0.7356 Intermediate Similarity NPC477348
0.7356 Intermediate Similarity NPC238264
0.7356 Intermediate Similarity NPC163409
0.7344 Intermediate Similarity NPC233726
0.7344 Intermediate Similarity NPC326533
0.7344 Intermediate Similarity NPC124963
0.7344 Intermediate Similarity NPC23134
0.7317 Intermediate Similarity NPC125253
0.7317 Intermediate Similarity NPC253975
0.7317 Intermediate Similarity NPC192025
0.7284 Intermediate Similarity NPC248415
0.7246 Intermediate Similarity NPC470363
0.7191 Intermediate Similarity NPC475241
0.7191 Intermediate Similarity NPC475540
0.7191 Intermediate Similarity NPC475593
0.7191 Intermediate Similarity NPC473765
0.7191 Intermediate Similarity NPC476066
0.7191 Intermediate Similarity NPC473605
0.7191 Intermediate Similarity NPC475164
0.7191 Intermediate Similarity NPC143446
0.7191 Intermediate Similarity NPC475375
0.7191 Intermediate Similarity NPC475525
0.7121 Intermediate Similarity NPC323361
0.7121 Intermediate Similarity NPC130683
0.7083 Intermediate Similarity NPC6848
0.7079 Intermediate Similarity NPC215570
0.7045 Intermediate Similarity NPC320089
0.7031 Intermediate Similarity NPC299781
0.7031 Intermediate Similarity NPC282143
0.7031 Intermediate Similarity NPC26253
0.7031 Intermediate Similarity NPC42503
0.7031 Intermediate Similarity NPC157193
0.7013 Intermediate Similarity NPC55652
0.6988 Remote Similarity NPC474266
0.6986 Remote Similarity NPC147292
0.6974 Remote Similarity NPC474078
0.6957 Remote Similarity NPC219040
0.6944 Remote Similarity NPC258690
0.6944 Remote Similarity NPC317651
0.6932 Remote Similarity NPC472197
0.6923 Remote Similarity NPC472273
0.6923 Remote Similarity NPC55678
0.6905 Remote Similarity NPC473791
0.6882 Remote Similarity NPC42320
0.6882 Remote Similarity NPC188453
0.6882 Remote Similarity NPC476611
0.6875 Remote Similarity NPC70996
0.6875 Remote Similarity NPC106872
0.6875 Remote Similarity NPC14144
0.6867 Remote Similarity NPC475849
0.6829 Remote Similarity NPC127295
0.6829 Remote Similarity NPC163362

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC241265 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
0.7812 Intermediate Similarity NPD3730 Approved
0.7812 Intermediate Similarity NPD3728 Approved
0.7792 Intermediate Similarity NPD7329 Approved
0.7746 Intermediate Similarity NPD896 Approved
0.7746 Intermediate Similarity NPD898 Approved
0.7746 Intermediate Similarity NPD897 Approved
0.7703 Intermediate Similarity NPD3181 Approved
0.7656 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD892 Phase 3
0.7656 Intermediate Similarity NPD888 Phase 3
0.7656 Intermediate Similarity NPD891 Phase 3
0.7656 Intermediate Similarity NPD893 Approved
0.75 Intermediate Similarity NPD2269 Approved
0.7391 Intermediate Similarity NPD6123 Approved
0.7344 Intermediate Similarity NPD905 Approved
0.7344 Intermediate Similarity NPD904 Phase 3
0.7121 Intermediate Similarity NPD895 Approved
0.7121 Intermediate Similarity NPD894 Approved
0.7121 Intermediate Similarity NPD887 Approved
0.7121 Intermediate Similarity NPD889 Approved
0.7059 Intermediate Similarity NPD2267 Suspended
0.7015 Intermediate Similarity NPD7346 Approved
0.6944 Remote Similarity NPD8961 Approved
0.6875 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6809 Remote Similarity NPD8139 Approved
0.6809 Remote Similarity NPD8086 Approved
0.6809 Remote Similarity NPD8085 Approved
0.6809 Remote Similarity NPD8084 Approved
0.6809 Remote Similarity NPD8138 Approved
0.6809 Remote Similarity NPD8083 Approved
0.6809 Remote Similarity NPD8082 Approved
0.6753 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6737 Remote Similarity NPD8275 Approved
0.6737 Remote Similarity NPD8276 Approved
0.6667 Remote Similarity NPD8081 Approved
0.6598 Remote Similarity NPD8393 Approved
0.6588 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6588 Remote Similarity NPD3669 Approved
0.6562 Remote Similarity NPD8998 Phase 2
0.6562 Remote Similarity NPD9000 Phase 3
0.6562 Remote Similarity NPD8993 Phase 1
0.6562 Remote Similarity NPD8997 Approved
0.6562 Remote Similarity NPD8999 Phase 3
0.6531 Remote Similarity NPD8307 Discontinued
0.6531 Remote Similarity NPD8140 Approved
0.6479 Remote Similarity NPD369 Approved
0.6479 Remote Similarity NPD8959 Approved
0.6406 Remote Similarity NPD2699 Approved
0.64 Remote Similarity NPD6941 Approved
0.64 Remote Similarity NPD8305 Approved
0.64 Remote Similarity NPD7909 Approved
0.64 Remote Similarity NPD8306 Approved
0.6364 Remote Similarity NPD8966 Approved
0.6364 Remote Similarity NPD8965 Approved
0.6353 Remote Similarity NPD1779 Approved
0.6353 Remote Similarity NPD1780 Approved
0.6338 Remote Similarity NPD73 Approved
0.6337 Remote Similarity NPD8087 Discontinued
0.6327 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6304 Remote Similarity NPD1447 Phase 3
0.6304 Remote Similarity NPD1446 Phase 3
0.63 Remote Similarity NPD6686 Approved
0.6286 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6428 Approved
0.6267 Remote Similarity NPD847 Phase 1
0.6264 Remote Similarity NPD46 Approved
0.6264 Remote Similarity NPD6698 Approved
0.6238 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6222 Remote Similarity NPD618 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8133 Approved
0.6146 Remote Similarity NPD2255 Approved
0.6143 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6143 Remote Similarity NPD9036 Phase 3
0.6122 Remote Similarity NPD7139 Approved
0.6122 Remote Similarity NPD7140 Approved
0.6122 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6094 Remote Similarity NPD8788 Approved
0.6087 Remote Similarity NPD1399 Approved
0.6087 Remote Similarity NPD1400 Approved
0.6 Remote Similarity NPD4802 Phase 2
0.6 Remote Similarity NPD4238 Approved
0.5981 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5981 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5978 Remote Similarity NPD3716 Discontinued
0.5962 Remote Similarity NPD8413 Clinical (unspecified phase)
0.596 Remote Similarity NPD8301 Approved
0.596 Remote Similarity NPD8300 Approved
0.5938 Remote Similarity NPD2270 Approved
0.5904 Remote Similarity NPD1811 Approved
0.5904 Remote Similarity NPD1810 Approved
0.5882 Remote Similarity NPD6412 Phase 2
0.5876 Remote Similarity NPD881 Approved
0.5851 Remote Similarity NPD7983 Approved
0.5842 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5842 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5833 Remote Similarity NPD11 Approved
0.5833 Remote Similarity NPD376 Approved
0.5818 Remote Similarity NPD8347 Approved
0.5818 Remote Similarity NPD8345 Approved
0.5818 Remote Similarity NPD8346 Approved
0.5816 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5802 Remote Similarity NPD8277 Approved
0.5789 Remote Similarity NPD8171 Discontinued
0.5781 Remote Similarity NPD7536 Approved
0.5775 Remote Similarity NPD9009 Approved
0.5775 Remote Similarity NPD64 Approved
0.5775 Remote Similarity NPD72 Approved
0.5775 Remote Similarity NPD65 Approved
0.5775 Remote Similarity NPD66 Approved
0.5775 Remote Similarity NPD9008 Approved
0.5775 Remote Similarity NPD9011 Approved
0.5775 Remote Similarity NPD9007 Approved
0.5775 Remote Similarity NPD9010 Approved
0.5775 Remote Similarity NPD8960 Approved
0.5769 Remote Similarity NPD1457 Discontinued
0.5769 Remote Similarity NPD3197 Phase 1
0.5766 Remote Similarity NPD8513 Phase 3
0.5766 Remote Similarity NPD8516 Approved
0.5766 Remote Similarity NPD8515 Approved
0.5766 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5766 Remote Similarity NPD8517 Approved
0.5758 Remote Similarity NPD9006 Approved
0.5741 Remote Similarity NPD6940 Discontinued
0.573 Remote Similarity NPD883 Phase 2
0.573 Remote Similarity NPD882 Phase 2
0.5714 Remote Similarity NPD8080 Discontinued
0.5679 Remote Similarity NPD8278 Approved
0.5672 Remote Similarity NPD3199 Clinical (unspecified phase)
0.5664 Remote Similarity NPD7829 Approved
0.5664 Remote Similarity NPD7830 Approved
0.5664 Remote Similarity NPD8328 Phase 3
0.566 Remote Similarity NPD2690 Discontinued
0.5658 Remote Similarity NPD3198 Approved
0.5647 Remote Similarity NPD2257 Approved
0.5636 Remote Similarity NPD7641 Discontinued
0.5625 Remote Similarity NPD9655 Approved
0.5625 Remote Similarity NPD9448 Phase 2
0.5625 Remote Similarity NPD633 Phase 3
0.5614 Remote Similarity NPD8299 Approved
0.5614 Remote Similarity NPD8340 Approved
0.5614 Remote Similarity NPD8342 Approved
0.5614 Remote Similarity NPD8341 Approved

Structure

External Identifiers

PubChem CID   16680920
ChEMBL   CHEMBL227838
ZINC  

Physicochemical Properties

Molecular Weight:  468.22
ALogP:  -5.245
MLogP:  2.34
XLogP:  0.175
# Rotatable Bonds:  20
Polar Surface Area:  195.6
# H-Bond Aceptor:  12
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  32

Download Data

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