Natural Product: NPC90019

Natural Product ID:  NPC90019
Common Name:   3-[O-Beta-D-Fucopyranosyl-(1->3)-Beta-D-Fucopyranosyl-(1->4)-{Beta-D-Quinovopyranosyl-(1->2)}-Beta-D-Quinovopyranosyl]-2-Acetyl-Pyrrole
IUPAC Name:   1-[3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1H-pyrrol-2-yl]ethanone
Synonyms:  
Molecular Formula:   C30H47NO18
Standard InCHIKey:  APIBRPAIOMUDJE-LFPDYAKSSA-N
Standard InCHI:  InChI=1S/C30H47NO18/c1-8(32)14-13(6-7-31-14)46-30-26(49-28-21(39)19(37)16(34)10(3)43-28)22(40)24(12(5)45-30)47-29-23(41)25(17(35)11(4)44-29)48-27-20(38)18(36)15(33)9(2)42-27/h6-7,9-12,15-31,33-41H,1-5H3/t9-,10-,11-,12-,15+,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+/m1/s1
Canonical SMILES:  C[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)Oc2cc[nH]c2C(=O)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)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
NPO33245 asterina batheri Species NA Eukaryota PMID[23395633]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 50000 nM 16124763
NPT2 Others Unspecified IC50 > 50000 nM 24063567
NPT2 Others Unspecified IC50 > 50000 nM 25454270

  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 NPC90019 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
0.9849 High Similarity NPC289423
0.9849 High Similarity NPC212766
0.9694 High Similarity NPC153452
0.7671 Intermediate Similarity NPC288349
0.7172 Intermediate Similarity NPC472435
0.7154 Intermediate Similarity NPC472436
0.7121 Intermediate Similarity NPC196449
0.7121 Intermediate Similarity NPC314222
0.7083 Intermediate Similarity NPC316224
0.6983 Remote Similarity NPC472434
0.6963 Remote Similarity NPC209917
0.6927 Remote Similarity NPC77061
0.6898 Remote Similarity NPC127647
0.6844 Remote Similarity NPC156044
0.684 Remote Similarity NPC258048
0.6837 Remote Similarity NPC328798
0.6814 Remote Similarity NPC308392
0.6806 Remote Similarity NPC182814
0.6766 Remote Similarity NPC475271
0.676 Remote Similarity NPC478045
0.6756 Remote Similarity NPC12944
0.6756 Remote Similarity NPC25442
0.6744 Remote Similarity NPC318020
0.6734 Remote Similarity NPC476516
0.6727 Remote Similarity NPC20593
0.6726 Remote Similarity NPC79223
0.6707 Remote Similarity NPC476090
0.6682 Remote Similarity NPC325775
0.6653 Remote Similarity NPC37473
0.6652 Remote Similarity NPC309498
0.6651 Remote Similarity NPC325093
0.664 Remote Similarity NPC473800
0.6638 Remote Similarity NPC54066
0.6638 Remote Similarity NPC477548
0.6637 Remote Similarity NPC324245
0.6637 Remote Similarity NPC320748
0.6626 Remote Similarity NPC57453
0.6624 Remote Similarity NPC82070
0.6623 Remote Similarity NPC474905
0.6622 Remote Similarity NPC32451
0.6622 Remote Similarity NPC328559
0.6613 Remote Similarity NPC310618
0.6611 Remote Similarity NPC244536
0.6607 Remote Similarity NPC160127
0.6607 Remote Similarity NPC50997
0.6596 Remote Similarity NPC168209
0.6585 Remote Similarity NPC99891
0.6579 Remote Similarity NPC471736
0.6576 Remote Similarity NPC152620
0.6574 Remote Similarity NPC327373
0.657 Remote Similarity NPC196718
0.6567 Remote Similarity NPC313640
0.6562 Remote Similarity NPC59033
0.6559 Remote Similarity NPC124300
0.6553 Remote Similarity NPC172355
0.6553 Remote Similarity NPC309919
0.6552 Remote Similarity NPC111732
0.6535 Remote Similarity NPC53534
0.6532 Remote Similarity NPC226202
0.6532 Remote Similarity NPC291609
0.6525 Remote Similarity NPC52254
0.6518 Remote Similarity NPC329024
0.6516 Remote Similarity NPC182222
0.6513 Remote Similarity NPC243633
0.6513 Remote Similarity NPC175150
0.6509 Remote Similarity NPC253810
0.6502 Remote Similarity NPC102593
0.6498 Remote Similarity NPC322043
0.6483 Remote Similarity NPC314270
0.6478 Remote Similarity NPC316403
0.6468 Remote Similarity NPC165964
0.6468 Remote Similarity NPC476114
0.6456 Remote Similarity NPC33229
0.6452 Remote Similarity NPC148889
0.6445 Remote Similarity NPC476514
0.644 Remote Similarity NPC476517
0.6438 Remote Similarity NPC146418
0.6435 Remote Similarity NPC472286
0.6435 Remote Similarity NPC472287
0.6419 Remote Similarity NPC476115
0.6416 Remote Similarity NPC317672
0.6409 Remote Similarity NPC471978
0.64 Remote Similarity NPC292361
0.6397 Remote Similarity NPC477587
0.6397 Remote Similarity NPC477589
0.6395 Remote Similarity NPC473833
0.6388 Remote Similarity NPC220408
0.6388 Remote Similarity NPC474767
0.6375 Remote Similarity NPC180668
0.6375 Remote Similarity NPC471013
0.6375 Remote Similarity NPC148896
0.6372 Remote Similarity NPC74153
0.6371 Remote Similarity NPC166722
0.6367 Remote Similarity NPC475301
0.6367 Remote Similarity NPC326930
0.6367 Remote Similarity NPC85879
0.6367 Remote Similarity NPC53255
0.6352 Remote Similarity NPC472752
0.6346 Remote Similarity NPC328928
0.6345 Remote Similarity NPC477585
0.6345 Remote Similarity NPC477588
0.6345 Remote Similarity NPC477586
0.6345 Remote Similarity NPC477590
0.6342 Remote Similarity NPC13603
0.6328 Remote Similarity NPC471015
0.6327 Remote Similarity NPC260434
0.6324 Remote Similarity NPC161801
0.6318 Remote Similarity NPC313804
0.6318 Remote Similarity NPC315804
0.6313 Remote Similarity NPC291517
0.6311 Remote Similarity NPC473821
0.6311 Remote Similarity NPC84853
0.6303 Remote Similarity NPC162812
0.6296 Remote Similarity NPC473506
0.6285 Remote Similarity NPC475533
0.6276 Remote Similarity NPC197141
0.6276 Remote Similarity NPC174788
0.6275 Remote Similarity NPC10904
0.6274 Remote Similarity NPC471979
0.6272 Remote Similarity NPC477044
0.6272 Remote Similarity NPC477041
0.627 Remote Similarity NPC186351
0.6265 Remote Similarity NPC184680
0.6265 Remote Similarity NPC15801
0.626 Remote Similarity NPC324619
0.626 Remote Similarity NPC475315
0.6255 Remote Similarity NPC475844
0.6255 Remote Similarity NPC210296
0.6255 Remote Similarity NPC473850
0.6255 Remote Similarity NPC475137
0.6255 Remote Similarity NPC119134
0.6255 Remote Similarity NPC475498
0.625 Remote Similarity NPC77878
0.625 Remote Similarity NPC183537
0.6245 Remote Similarity NPC103361
0.6245 Remote Similarity NPC470486
0.6245 Remote Similarity NPC471190
0.6245 Remote Similarity NPC475644
0.6245 Remote Similarity NPC187558
0.6245 Remote Similarity NPC471977
0.624 Remote Similarity NPC470785
0.6235 Remote Similarity NPC91868
0.6235 Remote Similarity NPC63971
0.6234 Remote Similarity NPC476874
0.6234 Remote Similarity NPC472285
0.6228 Remote Similarity NPC78767
0.6228 Remote Similarity NPC473814
0.6227 Remote Similarity NPC161887
0.6227 Remote Similarity NPC219963
0.6225 Remote Similarity NPC108342
0.622 Remote Similarity NPC107123
0.6218 Remote Similarity NPC50562
0.6216 Remote Similarity NPC295158
0.6214 Remote Similarity NPC122436
0.6214 Remote Similarity NPC250807
0.6214 Remote Similarity NPC57797
0.6214 Remote Similarity NPC76565
0.6211 Remote Similarity NPC93390
0.6205 Remote Similarity NPC75544
0.6204 Remote Similarity NPC476110
0.6204 Remote Similarity NPC228377
0.6204 Remote Similarity NPC87152
0.6204 Remote Similarity NPC328186
0.6204 Remote Similarity NPC122968
0.6204 Remote Similarity NPC477787
0.6204 Remote Similarity NPC475600
0.6204 Remote Similarity NPC475631
0.6203 Remote Similarity NPC292517
0.62 Remote Similarity NPC189903
0.62 Remote Similarity NPC182907
0.6193 Remote Similarity NPC286195
0.6192 Remote Similarity NPC67658
0.6189 Remote Similarity NPC477902
0.6187 Remote Similarity NPC476515
0.6185 Remote Similarity NPC35208
0.6185 Remote Similarity NPC475426
0.6184 Remote Similarity NPC109922
0.6181 Remote Similarity NPC124313
0.618 Remote Similarity NPC477043
0.6179 Remote Similarity NPC194740
0.6179 Remote Similarity NPC475362
0.6175 Remote Similarity NPC470784
0.6175 Remote Similarity NPC101350
0.6174 Remote Similarity NPC477045
0.6169 Remote Similarity NPC30456
0.6169 Remote Similarity NPC469554
0.6167 Remote Similarity NPC475408
0.6167 Remote Similarity NPC471014
0.6166 Remote Similarity NPC207283
0.6166 Remote Similarity NPC84164
0.6163 Remote Similarity NPC472762
0.6151 Remote Similarity NPC253482
0.615 Remote Similarity NPC23215
0.6148 Remote Similarity NPC26543
0.6147 Remote Similarity NPC19872
0.6145 Remote Similarity NPC237702
0.6143 Remote Similarity NPC20249
0.6143 Remote Similarity NPC75135
0.6141 Remote Similarity NPC144779
0.6141 Remote Similarity NPC294579

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC90019 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
0.6923 Remote Similarity NPD5640 Discontinued
0.6802 Remote Similarity NPD5482 Discontinued
0.6779 Remote Similarity NPD565 Phase 2
0.6695 Remote Similarity NPD7547 Clinical (unspecified phase)
0.668 Remote Similarity NPD2921 Clinical (unspecified phase)
0.664 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6638 Remote Similarity NPD8479 Phase 2
0.6625 Remote Similarity NPD1659 Phase 1
0.6625 Remote Similarity NPD5022 Discontinued
0.6612 Remote Similarity NPD7558 Phase 2
0.6611 Remote Similarity NPD4086 Phase 1
0.6608 Remote Similarity NPD7396 Approved
0.6557 Remote Similarity NPD7853 Phase 2
0.655 Remote Similarity NPD1392 Approved
0.655 Remote Similarity NPD5450 Discontinued
0.6534 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5532 Phase 2
0.6522 Remote Similarity NPD8370 Discontinued
0.6511 Remote Similarity NPD8325 Phase 3
0.6511 Remote Similarity NPD8326 Phase 3
0.6511 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6509 Remote Similarity NPD5067 Phase 2
0.6509 Remote Similarity NPD5066 Phase 2
0.6496 Remote Similarity NPD4667 Clinical (unspecified phase)
0.6483 Remote Similarity NPD5632 Approved
0.6481 Remote Similarity NPD5866 Approved
0.6463 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6462 Remote Similarity NPD8421 Discontinued
0.6456 Remote Similarity NPD6974 Phase 3
0.6455 Remote Similarity NPD1033 Clinical (unspecified phase)
0.6455 Remote Similarity NPD1034 Phase 3
0.6455 Remote Similarity NPD6393 Clinical (unspecified phase)
0.6432 Remote Similarity NPD3263 Phase 3
0.6423 Remote Similarity NPD3006 Discontinued
0.6402 Remote Similarity NPD6298 Discontinued
0.6393 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6383 Remote Similarity NPD3945 Discontinued
0.6376 Remote Similarity NPD3178 Discontinued
0.6375 Remote Similarity NPD8356 Approved
0.6371 Remote Similarity NPD4989 Phase 2
0.6371 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6367 Remote Similarity NPD7031 Phase 1
0.6356 Remote Similarity NPD2547 Discontinued
0.6352 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6345 Remote Similarity NPD5948 Phase 2
0.6328 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6318 Remote Similarity NPD3569 Discontinued
0.6302 Remote Similarity NPD5922 Phase 3
0.6298 Remote Similarity NPD4131 Phase 3
0.6292 Remote Similarity NPD7180 Phase 3
0.629 Remote Similarity NPD4454 Phase 2
0.6285 Remote Similarity NPD8468 Phase 2
0.6276 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6272 Remote Similarity NPD772 Phase 3
0.627 Remote Similarity NPD8430 Approved
0.627 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6261 Remote Similarity NPD3393 Approved
0.6261 Remote Similarity NPD3389 Approved
0.6261 Remote Similarity NPD3394 Approved
0.6261 Remote Similarity NPD5612 Discontinued
0.625 Remote Similarity NPD2785 Clinical (unspecified phase)
0.625 Remote Similarity NPD4081 Clinical (unspecified phase)
0.6245 Remote Similarity NPD1768 Approved
0.6238 Remote Similarity NPD9574 Clinical (unspecified phase)
0.6234 Remote Similarity NPD7823 Clinical (unspecified phase)
0.623 Remote Similarity NPD8289 Discontinued
0.623 Remote Similarity NPD7022 Phase 2
0.6226 Remote Similarity NPD7859 Phase 2
0.6223 Remote Similarity NPD3003 Approved
0.6218 Remote Similarity NPD5903 Approved
0.6218 Remote Similarity NPD5902 Approved
0.6218 Remote Similarity NPD5149 Phase 2
0.6218 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6215 Remote Similarity NPD7885 Phase 2
0.6215 Remote Similarity NPD7886 Phase 2
0.6208 Remote Similarity NPD4429 Discontinued
0.6207 Remote Similarity NPD6669 Phase 2
0.6205 Remote Similarity NPD4021 Phase 2
0.6203 Remote Similarity NPD7069 Discontinued
0.6195 Remote Similarity NPD6569 Phase 2
0.6194 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6192 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6189 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6184 Remote Similarity NPD3477 Phase 2
0.6184 Remote Similarity NPD3478 Clinical (unspecified phase)
0.6179 Remote Similarity NPD1418 Phase 2
0.6174 Remote Similarity NPD2958 Clinical (unspecified phase)
0.617 Remote Similarity NPD7467 Discontinued
0.6166 Remote Similarity NPD1483 Discontinued
0.6157 Remote Similarity NPD6242 Discontinued
0.6154 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6146 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6145 Remote Similarity NPD6530 Approved
0.6145 Remote Similarity NPD6531 Approved
0.6138 Remote Similarity NPD7994 Phase 2
0.6137 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6135 Remote Similarity NPD946 Discontinued
0.6135 Remote Similarity NPD4368 Phase 2
0.612 Remote Similarity NPD3074 Discontinued
0.6115 Remote Similarity NPD8442 Discontinued
0.6113 Remote Similarity NPD7803 Approved
0.6111 Remote Similarity NPD2831 Approved
0.6111 Remote Similarity NPD6825 Phase 1
0.6109 Remote Similarity NPD2314 Clinical (unspecified phase)
0.6109 Remote Similarity NPD2772 Clinical (unspecified phase)
0.6099 Remote Similarity NPD1096 Discontinued
0.6098 Remote Similarity NPD7426 Phase 1
0.6098 Remote Similarity NPD7603 Discontinued
0.6095 Remote Similarity NPD180 Clinical (unspecified phase)
0.6092 Remote Similarity NPD3779 Clinical (unspecified phase)
0.6092 Remote Similarity NPD5416 Discontinued
0.6092 Remote Similarity NPD3570 Phase 2
0.6089 Remote Similarity NPD5479 Discontinued
0.6084 Remote Similarity NPD7708 Approved
0.6083 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6083 Remote Similarity NPD5293 Phase 2
0.6083 Remote Similarity NPD1638 Discovery
0.6077 Remote Similarity NPD2311 Clinical (unspecified phase)
0.6068 Remote Similarity NPD5513 Phase 2
0.6056 Remote Similarity NPD2951 Discontinued
0.6049 Remote Similarity NPD3514 Clinical (unspecified phase)
0.6049 Remote Similarity NPD3402 Phase 1
0.6047 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6046 Remote Similarity NPD7956 Approved
0.6046 Remote Similarity NPD7955 Approved
0.6044 Remote Similarity NPD5256 Discontinued
0.6043 Remote Similarity NPD31 Approved
0.6043 Remote Similarity NPD4036 Approved
0.6043 Remote Similarity NPD4037 Approved
0.6043 Remote Similarity NPD4039 Approved
0.6043 Remote Similarity NPD32 Approved
0.6043 Remote Similarity NPD4038 Approved
0.6043 Remote Similarity NPD4033 Approved
0.6043 Remote Similarity NPD4034 Approved
0.6043 Remote Similarity NPD4122 Approved
0.6043 Remote Similarity NPD4035 Approved
0.6042 Remote Similarity NPD3795 Approved
0.6042 Remote Similarity NPD3794 Approved
0.6041 Remote Similarity NPD6209 Approved
0.6036 Remote Similarity NPD9510 Approved
0.6034 Remote Similarity NPD2510 Approved
0.6034 Remote Similarity NPD2509 Approved
0.6025 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6024 Remote Similarity NPD1927 Discontinued
0.6018 Remote Similarity NPD4071 Approved
0.6018 Remote Similarity NPD4072 Approved
0.6016 Remote Similarity NPD4373 Phase 2
0.6015 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6009 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6009 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6009 Remote Similarity NPD5320 Approved
0.6009 Remote Similarity NPD5319 Approved
0.6009 Remote Similarity NPD5228 Phase 3
0.6008 Remote Similarity NPD6985 Discontinued
0.6008 Remote Similarity NPD6568 Discontinued
0.5992 Remote Similarity NPD7788 Phase 2
0.5992 Remote Similarity NPD7967 Discontinued
0.5991 Remote Similarity NPD8304 Clinical (unspecified phase)
0.5984 Remote Similarity NPD4313 Approved
0.5984 Remote Similarity NPD4314 Approved
0.5984 Remote Similarity NPD7194 Discontinued
0.5984 Remote Similarity NPD8104 Phase 3
0.5983 Remote Similarity NPD4372 Phase 1
0.5982 Remote Similarity NPD9548 Phase 2
0.5981 Remote Similarity NPD604 Clinical (unspecified phase)
0.5978 Remote Similarity NPD3781 Phase 2
0.5977 Remote Similarity NPD6716 Phase 1
0.5976 Remote Similarity NPD6160 Clinical (unspecified phase)
0.5972 Remote Similarity NPD861 Approved
0.5972 Remote Similarity NPD862 Approved
0.5972 Remote Similarity NPD863 Approved
0.5966 Remote Similarity NPD3825 Phase 3
0.5965 Remote Similarity NPD8063 Discontinued
0.5962 Remote Similarity NPD5116 Phase 1
0.596 Remote Similarity NPD8512 Phase 3
0.5959 Remote Similarity NPD5850 Phase 3
0.5957 Remote Similarity NPD1038 Approved
0.5957 Remote Similarity NPD2779 Approved
0.5952 Remote Similarity NPD6494 Phase 2
0.5948 Remote Similarity NPD2952 Discontinued
0.5945 Remote Similarity NPD1568 Clinical (unspecified phase)
0.5944 Remote Similarity NPD7268 Clinical (unspecified phase)
0.5938 Remote Similarity NPD7417 Discontinued
0.5935 Remote Similarity NPD4923 Phase 1
0.5931 Remote Similarity NPD3396 Approved
0.5931 Remote Similarity NPD3395 Approved
0.5929 Remote Similarity NPD4889 Approved
0.5929 Remote Similarity NPD7807 Clinical (unspecified phase)
0.5923 Remote Similarity NPD4558 Phase 2
0.5923 Remote Similarity NPD4887 Discontinued
0.5922 Remote Similarity NPD2414 Clinical (unspecified phase)
0.5918 Remote Similarity NPD7203 Clinical (unspecified phase)
0.5915 Remote Similarity NPD7727 Phase 2
0.5914 Remote Similarity NPD3322 Phase 1
0.5913 Remote Similarity NPD4885 Approved
0.5903 Remote Similarity NPD4920 Clinical (unspecified phase)
0.5903 Remote Similarity NPD4921 Phase 3
0.5903 Remote Similarity NPD4919 Phase 3
0.5903 Remote Similarity NPD3154 Approved
0.5903 Remote Similarity NPD3153 Approved

Structure

External Identifiers

PubChem CID   71720031
ChEMBL   CHEMBL2333838
ZINC  

Physicochemical Properties

Molecular Weight:  709.28
ALogP:  -6.1222
MLogP:  2.67
XLogP:  -3.587
# Rotatable Bonds:  23
Polar Surface Area:  288.77
# H-Bond Aceptor:  18
# H-Bond Donor:  10
# Rings:  5
# Heavy Atoms:  49

Download Data

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Biological Activities  
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