Natural Product: NPC472650

Natural Product ID:  NPC472650
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C42H54O17
Standard InCHIKey:  BQGYXWOPGHSLDU-FOFSCBHQSA-N
Standard InCHI:  InChI=1S/C42H54O17/c1-20(2)31(48)37(49)57-35-33(54-19-43)29(39(8)14-12-27(46)58-40(9,18-53-23(6)44)26(39)16-28(47)51-11)22(5)42-36(59-42)34(30(41(35,42)10)25-13-15-52-17-25)56-38(50)32(21(3)4)55-24(7)45/h12-15,17,19-21,26,29-36,48H,5,16,18H2,1-4,6-11H3/t26-,29-,30-,31?,32?,33-,34-,35+,36-,39+,40+,41-,42-/m1/s1
Canonical SMILES:  O=CO[C@@H]1[C@@H](C(=C)[C@@]23[C@]([C@H]1OC(=O)C(C(C)C)O)(C)[C@H](c1cocc1)[C@H]([C@H]3O2)OC(=O)C(C(C)C)OC(=O)C)[C@@]1(C)C=CC(=O)O[C@@]([C@@H]1CC(=O)OC)(C)COC(=O)C
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
NPO32927.1 Dysoxylum mollissimum Under-species NA NA PMID[25781655]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens GI < 50 % 17125239
NPT168 Cell Line P388 Mus musculus GI < 50 % 10.6019/CHEMBL1201861
NPT81 Cell Line A549 Homo sapiens GI < 50 % 19581457

  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 NPC472650 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
0.9745 High Similarity NPC259943
0.9264 High Similarity NPC472659
0.9172 High Similarity NPC84063
0.9012 High Similarity NPC5741
0.8982 High Similarity NPC471632
0.8765 High Similarity NPC471169
0.8765 High Similarity NPC175964
0.8743 High Similarity NPC242334
0.8704 High Similarity NPC471175
0.8667 High Similarity NPC472668
0.8647 High Similarity NPC94763
0.8647 High Similarity NPC236004
0.8621 High Similarity NPC105395
0.8621 High Similarity NPC242068
0.8621 High Similarity NPC247563
0.8614 High Similarity NPC472669
0.8545 High Similarity NPC472671
0.8545 High Similarity NPC472779
0.8529 High Similarity NPC159232
0.8521 High Similarity NPC472652
0.8521 High Similarity NPC472673
0.8521 High Similarity NPC472765
0.8521 High Similarity NPC327922
0.8521 High Similarity NPC472766
0.8494 Intermediate Similarity NPC470789
0.8488 Intermediate Similarity NPC469633
0.8471 Intermediate Similarity NPC470995
0.8466 Intermediate Similarity NPC268905
0.8462 Intermediate Similarity NPC472651
0.8462 Intermediate Similarity NPC472764
0.8462 Intermediate Similarity NPC476224
0.8448 Intermediate Similarity NPC470938
0.8443 Intermediate Similarity NPC471166
0.8443 Intermediate Similarity NPC96443
0.8443 Intermediate Similarity NPC290400
0.8443 Intermediate Similarity NPC471167
0.8439 Intermediate Similarity NPC478177
0.8439 Intermediate Similarity NPC470181
0.843 Intermediate Similarity NPC469576
0.8421 Intermediate Similarity NPC285227
0.8412 Intermediate Similarity NPC271235
0.8395 Intermediate Similarity NPC69647
0.8395 Intermediate Similarity NPC125182
0.8383 Intermediate Similarity NPC472653
0.8373 Intermediate Similarity NPC475066
0.8372 Intermediate Similarity NPC469848
0.8343 Intermediate Similarity NPC271657
0.8333 Intermediate Similarity NPC117986
0.8333 Intermediate Similarity NPC470792
0.8324 Intermediate Similarity NPC471437
0.8324 Intermediate Similarity NPC477824
0.8323 Intermediate Similarity NPC475226
0.8303 Intermediate Similarity NPC302054
0.8303 Intermediate Similarity NPC253201
0.8294 Intermediate Similarity NPC307781
0.8294 Intermediate Similarity NPC23387
0.8294 Intermediate Similarity NPC472670
0.8294 Intermediate Similarity NPC478178
0.8294 Intermediate Similarity NPC149945
0.8284 Intermediate Similarity NPC472139
0.8284 Intermediate Similarity NPC471168
0.8284 Intermediate Similarity NPC134254
0.8284 Intermediate Similarity NPC39986
0.8284 Intermediate Similarity NPC302369
0.8272 Intermediate Similarity NPC255414
0.8263 Intermediate Similarity NPC470119
0.8263 Intermediate Similarity NPC214495
0.8246 Intermediate Similarity NPC478179
0.8246 Intermediate Similarity NPC476850
0.8246 Intermediate Similarity NPC476853
0.8246 Intermediate Similarity NPC476861
0.8246 Intermediate Similarity NPC472775
0.8246 Intermediate Similarity NPC472774
0.8242 Intermediate Similarity NPC472672
0.8235 Intermediate Similarity NPC476857
0.8235 Intermediate Similarity NPC476856
0.8235 Intermediate Similarity NPC476858
0.8235 Intermediate Similarity NPC476860
0.8225 Intermediate Similarity NPC18347
0.8225 Intermediate Similarity NPC472767
0.8225 Intermediate Similarity NPC149896
0.8225 Intermediate Similarity NPC6326
0.8214 Intermediate Similarity NPC475967
0.8214 Intermediate Similarity NPC474932
0.8204 Intermediate Similarity NPC126723
0.8202 Intermediate Similarity NPC186746
0.8198 Intermediate Similarity NPC160651
0.8198 Intermediate Similarity NPC471397
0.8176 Intermediate Similarity NPC51568
0.8176 Intermediate Similarity NPC469846
0.8176 Intermediate Similarity NPC165218
0.8176 Intermediate Similarity NPC234660
0.8171 Intermediate Similarity NPC262386
0.8166 Intermediate Similarity NPC335761
0.8155 Intermediate Similarity NPC470118
0.8155 Intermediate Similarity NPC45101
0.8155 Intermediate Similarity NPC299038
0.8155 Intermediate Similarity NPC187149
0.8155 Intermediate Similarity NPC197137
0.8148 Intermediate Similarity NPC5676
0.814 Intermediate Similarity NPC173516
0.814 Intermediate Similarity NPC472282
0.8133 Intermediate Similarity NPC182427
0.8133 Intermediate Similarity NPC29695
0.8129 Intermediate Similarity NPC123088
0.8118 Intermediate Similarity NPC5079
0.8118 Intermediate Similarity NPC200782
0.8118 Intermediate Similarity NPC197596
0.8103 Intermediate Similarity NPC160818
0.8103 Intermediate Similarity NPC169299
0.8084 Intermediate Similarity NPC237259
0.8084 Intermediate Similarity NPC98206
0.8084 Intermediate Similarity NPC34421
0.8081 Intermediate Similarity NPC470875
0.8081 Intermediate Similarity NPC472141
0.8081 Intermediate Similarity NPC214600
0.8072 Intermediate Similarity NPC18135
0.807 Intermediate Similarity NPC472773
0.8061 Intermediate Similarity NPC472654
0.8059 Intermediate Similarity NPC25255
0.8047 Intermediate Similarity NPC472776
0.8047 Intermediate Similarity NPC261597
0.8047 Intermediate Similarity NPC36655
0.8047 Intermediate Similarity NPC472778
0.8047 Intermediate Similarity NPC472777
0.8047 Intermediate Similarity NPC195131
0.8046 Intermediate Similarity NPC82602
0.8036 Intermediate Similarity NPC296807
0.8036 Intermediate Similarity NPC155939
0.8036 Intermediate Similarity NPC214541
0.8036 Intermediate Similarity NPC92979
0.8036 Intermediate Similarity NPC141538
0.8036 Intermediate Similarity NPC44675
0.8024 Intermediate Similarity NPC33938
0.8024 Intermediate Similarity NPC322546
0.8024 Intermediate Similarity NPC308205
0.8023 Intermediate Similarity NPC469849
0.8023 Intermediate Similarity NPC276551
0.8012 Intermediate Similarity NPC470997
0.8012 Intermediate Similarity NPC82851
0.8012 Intermediate Similarity NPC329938
0.8012 Intermediate Similarity NPC472771
0.8012 Intermediate Similarity NPC193798
0.8 Intermediate Similarity NPC475295
0.8 Intermediate Similarity NPC473473
0.7989 Intermediate Similarity NPC254588
0.7988 Intermediate Similarity NPC204663
0.7977 Intermediate Similarity NPC97574
0.7977 Intermediate Similarity NPC93172
0.7976 Intermediate Similarity NPC57998
0.7975 Intermediate Similarity NPC251865
0.7965 Intermediate Similarity NPC469338
0.7965 Intermediate Similarity NPC292389
0.7965 Intermediate Similarity NPC477405
0.7963 Intermediate Similarity NPC121158
0.7953 Intermediate Similarity NPC477402
0.7952 Intermediate Similarity NPC470791
0.7952 Intermediate Similarity NPC470790
0.7952 Intermediate Similarity NPC234494
0.7943 Intermediate Similarity NPC118086
0.7941 Intermediate Similarity NPC286722
0.7941 Intermediate Similarity NPC195954
0.7941 Intermediate Similarity NPC88007
0.7941 Intermediate Similarity NPC194499
0.7931 Intermediate Similarity NPC100333
0.7929 Intermediate Similarity NPC476262
0.7919 Intermediate Similarity NPC261184
0.7919 Intermediate Similarity NPC470940
0.7914 Intermediate Similarity NPC80635
0.7914 Intermediate Similarity NPC243577
0.7907 Intermediate Similarity NPC68848
0.7907 Intermediate Similarity NPC470939
0.7907 Intermediate Similarity NPC69028
0.7904 Intermediate Similarity NPC156189
0.7898 Intermediate Similarity NPC475641
0.7898 Intermediate Similarity NPC475237
0.7895 Intermediate Similarity NPC477403
0.7895 Intermediate Similarity NPC237155
0.7895 Intermediate Similarity NPC84349
0.7882 Intermediate Similarity NPC209364
0.7882 Intermediate Similarity NPC107646
0.7882 Intermediate Similarity NPC263265
0.7877 Intermediate Similarity NPC11062
0.7861 Intermediate Similarity NPC283209
0.7861 Intermediate Similarity NPC285567
0.7861 Intermediate Similarity NPC663
0.7861 Intermediate Similarity NPC224394
0.7857 Intermediate Similarity NPC116717
0.7849 Intermediate Similarity NPC475381
0.7849 Intermediate Similarity NPC191828
0.7844 Intermediate Similarity NPC470998
0.784 Intermediate Similarity NPC67003
0.7836 Intermediate Similarity NPC173544
0.7836 Intermediate Similarity NPC167142
0.7836 Intermediate Similarity NPC469847
0.7836 Intermediate Similarity NPC472772
0.7836 Intermediate Similarity NPC249021
0.7831 Intermediate Similarity NPC471174
0.7831 Intermediate Similarity NPC221809
0.7831 Intermediate Similarity NPC216755

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472650 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
0.8036 Intermediate Similarity NPD5760 Phase 2
0.8036 Intermediate Similarity NPD5761 Phase 2
0.7845 Intermediate Similarity NPD8434 Phase 2
0.7569 Intermediate Similarity NPD6764 Approved
0.7569 Intermediate Similarity NPD6765 Approved
0.7405 Intermediate Similarity NPD6784 Approved
0.7405 Intermediate Similarity NPD6785 Approved
0.7283 Intermediate Similarity NPD7685 Pre-registration
0.7219 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD7799 Discontinued
0.7018 Intermediate Similarity NPD4628 Phase 3
0.6978 Remote Similarity NPD8127 Discontinued
0.6941 Remote Similarity NPD5763 Approved
0.6941 Remote Similarity NPD5762 Approved
0.6936 Remote Similarity NPD7236 Approved
0.686 Remote Similarity NPD8404 Phase 2
0.6856 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6854 Remote Similarity NPD6599 Discontinued
0.685 Remote Similarity NPD7497 Discontinued
0.6836 Remote Similarity NPD7239 Suspended
0.6833 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6273 Approved
0.6813 Remote Similarity NPD7075 Discontinued
0.6811 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6004 Phase 3
0.6744 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6005 Phase 3
0.6744 Remote Similarity NPD6002 Phase 3
0.6703 Remote Similarity NPD7199 Phase 2
0.6685 Remote Similarity NPD6801 Discontinued
0.6684 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5844 Phase 1
0.6649 Remote Similarity NPD8368 Discontinued
0.6648 Remote Similarity NPD7819 Suspended
0.6647 Remote Similarity NPD6355 Discontinued
0.6632 Remote Similarity NPD8407 Phase 2
0.6612 Remote Similarity NPD3817 Phase 2
0.6612 Remote Similarity NPD5402 Approved
0.661 Remote Similarity NPD6799 Approved
0.6608 Remote Similarity NPD6653 Approved
0.658 Remote Similarity NPD8313 Approved
0.658 Remote Similarity NPD8312 Approved
0.6579 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6576 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6559 Discontinued
0.6528 Remote Similarity NPD7808 Phase 3
0.6528 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6526 Remote Similarity NPD3751 Discontinued
0.6505 Remote Similarity NPD919 Approved
0.6497 Remote Similarity NPD6190 Approved
0.6489 Remote Similarity NPD3787 Discontinued
0.6486 Remote Similarity NPD4966 Approved
0.6486 Remote Similarity NPD4965 Approved
0.6486 Remote Similarity NPD4967 Phase 2
0.6486 Remote Similarity NPD7057 Phase 3
0.6486 Remote Similarity NPD3882 Suspended
0.6486 Remote Similarity NPD7058 Phase 2
0.648 Remote Similarity NPD8150 Discontinued
0.648 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6477 Remote Similarity NPD7251 Discontinued
0.6441 Remote Similarity NPD6398 Clinical (unspecified phase)
0.644 Remote Similarity NPD3818 Discontinued
0.6439 Remote Similarity NPD7435 Discontinued
0.6436 Remote Similarity NPD1247 Approved
0.6425 Remote Similarity NPD6797 Phase 2
0.6417 Remote Similarity NPD6234 Discontinued
0.6413 Remote Similarity NPD37 Approved
0.6409 Remote Similarity NPD5403 Approved
0.6406 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6389 Remote Similarity NPD2533 Approved
0.6389 Remote Similarity NPD2534 Approved
0.6389 Remote Similarity NPD2532 Approved
0.6389 Remote Similarity NPD5401 Approved
0.6387 Remote Similarity NPD7473 Discontinued
0.6383 Remote Similarity NPD5494 Approved
0.6378 Remote Similarity NPD8455 Phase 2
0.6364 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6364 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6358 Remote Similarity NPD5735 Approved
0.6354 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6354 Remote Similarity NPD7228 Approved
0.6343 Remote Similarity NPD7907 Approved
0.6339 Remote Similarity NPD7458 Discontinued
0.6335 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6335 Remote Similarity NPD6166 Phase 2
0.6335 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7874 Approved
0.6332 Remote Similarity NPD8435 Approved
0.6331 Remote Similarity NPD5647 Approved
0.6331 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6319 Remote Similarity NPD920 Approved
0.6316 Remote Similarity NPD6232 Discontinued
0.6313 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6308 Remote Similarity NPD7240 Approved
0.6304 Remote Similarity NPD7028 Phase 2
0.6304 Remote Similarity NPD4380 Phase 2
0.6301 Remote Similarity NPD4140 Approved
0.6292 Remote Similarity NPD7421 Clinical (unspecified phase)
0.629 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7472 Approved
0.6289 Remote Similarity NPD7074 Phase 3
0.6287 Remote Similarity NPD7507 Approved
0.6284 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6272 Remote Similarity NPD7319 Approved
0.6272 Remote Similarity NPD6362 Approved
0.6257 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6257 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6257 Remote Similarity NPD4110 Phase 3
0.6257 Remote Similarity NPD8443 Clinical (unspecified phase)
0.625 Remote Similarity NPD8397 Clinical (unspecified phase)
0.625 Remote Similarity NPD2799 Discontinued
0.625 Remote Similarity NPD3226 Approved
0.625 Remote Similarity NPD8361 Approved
0.625 Remote Similarity NPD8360 Approved
0.625 Remote Similarity NPD4111 Phase 1
0.6243 Remote Similarity NPD6233 Phase 2
0.6243 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6237 Remote Similarity NPD7054 Approved
0.6237 Remote Similarity NPD1934 Approved
0.6232 Remote Similarity NPD3057 Approved
0.6221 Remote Similarity NPD7095 Approved
0.622 Remote Similarity NPD7999 Approved
0.6214 Remote Similarity NPD6778 Approved
0.6214 Remote Similarity NPD6776 Approved
0.6214 Remote Similarity NPD6779 Approved
0.6214 Remote Similarity NPD6777 Approved
0.6214 Remote Similarity NPD6782 Approved
0.6214 Remote Similarity NPD6781 Approved
0.6214 Remote Similarity NPD6780 Approved
0.6214 Remote Similarity NPD4107 Approved
0.6209 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6209 Remote Similarity NPD642 Clinical (unspecified phase)
0.6207 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6203 Remote Similarity NPD2801 Approved
0.6203 Remote Similarity NPD1465 Phase 2
0.6202 Remote Similarity NPD7697 Approved
0.6202 Remote Similarity NPD7696 Phase 3
0.6202 Remote Similarity NPD7698 Approved
0.6185 Remote Similarity NPD6798 Discontinued
0.6185 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6183 Remote Similarity NPD7411 Suspended
0.618 Remote Similarity NPD1471 Phase 3
0.6175 Remote Similarity NPD4665 Approved
0.6172 Remote Similarity NPD8320 Phase 1
0.6172 Remote Similarity NPD7870 Phase 2
0.6172 Remote Similarity NPD8319 Approved
0.6172 Remote Similarity NPD7871 Phase 2
0.6171 Remote Similarity NPD230 Phase 1
0.6162 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7701 Phase 2
0.6158 Remote Similarity NPD7033 Discontinued
0.6154 Remote Similarity NPD3533 Approved
0.6154 Remote Similarity NPD2972 Approved
0.615 Remote Similarity NPD7801 Approved
0.6149 Remote Similarity NPD8032 Phase 2
0.6146 Remote Similarity NPD8485 Approved
0.6145 Remote Similarity NPD970 Clinical (unspecified phase)
0.6141 Remote Similarity NPD6980 Clinical (unspecified phase)
0.614 Remote Similarity NPD7930 Approved
0.6138 Remote Similarity NPD7768 Phase 2
0.6133 Remote Similarity NPD3887 Approved
0.6133 Remote Similarity NPD2354 Approved
0.6124 Remote Similarity NPD6099 Approved
0.6124 Remote Similarity NPD6100 Approved
0.6124 Remote Similarity NPD1551 Phase 2
0.6114 Remote Similarity NPD4060 Phase 1
0.6114 Remote Similarity NPD3926 Phase 2
0.6106 Remote Similarity NPD4482 Phase 3
0.6105 Remote Similarity NPD3749 Approved
0.6099 Remote Similarity NPD643 Clinical (unspecified phase)
0.6095 Remote Similarity NPD1608 Approved
0.6089 Remote Similarity NPD2346 Discontinued
0.6084 Remote Similarity NPD6319 Approved
0.6082 Remote Similarity NPD7852 Clinical (unspecified phase)
0.608 Remote Similarity NPD447 Suspended
0.6077 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6077 Remote Similarity NPD3750 Approved
0.6075 Remote Similarity NPD7783 Phase 2
0.6075 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6068 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6062 Remote Similarity NPD7315 Approved
0.6062 Remote Similarity NPD7229 Phase 3
0.6058 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6057 Remote Similarity NPD6663 Approved
0.6056 Remote Similarity NPD5958 Discontinued
0.6056 Remote Similarity NPD8151 Discontinued
0.6056 Remote Similarity NPD4534 Discontinued
0.6049 Remote Similarity NPD8297 Approved
0.6045 Remote Similarity NPD6353 Approved
0.6045 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6039 Remote Similarity NPD7700 Phase 2
0.6039 Remote Similarity NPD7699 Phase 2
0.6034 Remote Similarity NPD2935 Discontinued
0.6034 Remote Similarity NPD2796 Approved
0.6023 Remote Similarity NPD7736 Approved
0.6022 Remote Similarity NPD2800 Approved
0.602 Remote Similarity NPD7893 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581387
ZINC  

Physicochemical Properties

Molecular Weight:  830.34
ALogP:  0.0124
MLogP:  4.21
XLogP:  2.502
# Rotatable Bonds:  31
Polar Surface Area:  226.09
# H-Bond Aceptor:  17
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  59

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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