Natural Product: NPC475624

Natural Product ID:  NPC475624
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Edulirin A 10-O-Acetate
Molecular Formula:   C38H42N2O10
Standard InCHIKey:  CKBNTTYCPYJUBL-HMVMMOFVSA-N
Standard InCHI:  InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36+,37+,38+/m1/s1
Canonical SMILES:  COc1c2OCOc2cc2c1[C@]1(O)[C@H](C(=O)N3CCCC3N=C(CC(C)C)O)[C@H]([C@](O2)([C@H]1OC(=O)C)c1ccc(cc1)OC)c1ccccc1
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
NPO3902 Aglaia edulis Species Meliaceae Eukaryota PMID[17190457]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1034 Cell Line Lu1 Homo sapiens ED50 > 5 ug/ml 9599261
NPT858 Cell Line LNCaP Homo sapiens ED50 > 5 ug/ml 9599261
NPT83 Cell Line MCF7 Homo sapiens ED50 > 5 ug/ml 9599261
NPT737 Cell Line HUVEC Homo sapiens ED50 > 5 ug/ml 25593095

  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 NPC475624 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
0.985 High Similarity NPC475292
0.985 High Similarity NPC475349
0.985 High Similarity NPC475565
0.9751 High Similarity NPC475442
0.9701 High Similarity NPC470846
0.9296 High Similarity NPC293347
0.9196 High Similarity NPC258128
0.9095 High Similarity NPC169605
0.9005 High Similarity NPC79130
0.895 High Similarity NPC235698
0.86 High Similarity NPC308709
0.8565 High Similarity NPC470847
0.8433 Intermediate Similarity NPC5674
0.8241 Intermediate Similarity NPC29587
0.82 Intermediate Similarity NPC236089
0.815 Intermediate Similarity NPC206061
0.81 Intermediate Similarity NPC23593
0.81 Intermediate Similarity NPC263955
0.805 Intermediate Similarity NPC107739
0.7885 Intermediate Similarity NPC470646
0.7861 Intermediate Similarity NPC149502
0.7861 Intermediate Similarity NPC254071
0.7861 Intermediate Similarity NPC222665
0.7861 Intermediate Similarity NPC271755
0.7824 Intermediate Similarity NPC14390
0.7689 Intermediate Similarity NPC123859
0.7662 Intermediate Similarity NPC475621
0.7661 Intermediate Similarity NPC197125
0.7608 Intermediate Similarity NPC470642
0.7594 Intermediate Similarity NPC144314
0.7583 Intermediate Similarity NPC471563
0.757 Intermediate Similarity NPC242728
0.7559 Intermediate Similarity NPC50548
0.755 Intermediate Similarity NPC90336
0.7547 Intermediate Similarity NPC149962
0.7538 Intermediate Similarity NPC329743
0.75 Intermediate Similarity NPC73422
0.75 Intermediate Similarity NPC310399
0.7477 Intermediate Similarity NPC80472
0.7463 Intermediate Similarity NPC470936
0.7452 Intermediate Similarity NPC229234
0.745 Intermediate Similarity NPC209473
0.7395 Intermediate Similarity NPC83019
0.735 Intermediate Similarity NPC189730
0.7349 Intermediate Similarity NPC204580
0.7327 Intermediate Similarity NPC475654
0.7327 Intermediate Similarity NPC476661
0.7324 Intermediate Similarity NPC319549
0.7311 Intermediate Similarity NPC29531
0.73 Intermediate Similarity NPC164152
0.7299 Intermediate Similarity NPC18306
0.7294 Intermediate Similarity NPC476662
0.7269 Intermediate Similarity NPC281629
0.7268 Intermediate Similarity NPC222531
0.72 Intermediate Similarity NPC87363
0.7169 Intermediate Similarity NPC469689
0.7169 Intermediate Similarity NPC471031
0.7163 Intermediate Similarity NPC475597
0.7163 Intermediate Similarity NPC473716
0.7162 Intermediate Similarity NPC475768
0.715 Intermediate Similarity NPC56184
0.7143 Intermediate Similarity NPC220462
0.7143 Intermediate Similarity NPC329816
0.7136 Intermediate Similarity NPC6709
0.7129 Intermediate Similarity NPC477883
0.7129 Intermediate Similarity NPC265214
0.7129 Intermediate Similarity NPC91043
0.7129 Intermediate Similarity NPC186316
0.7123 Intermediate Similarity NPC241196
0.7123 Intermediate Similarity NPC472387
0.7122 Intermediate Similarity NPC100465
0.7122 Intermediate Similarity NPC152424
0.7122 Intermediate Similarity NPC115624
0.7122 Intermediate Similarity NPC288149
0.7118 Intermediate Similarity NPC82056
0.7109 Intermediate Similarity NPC475244
0.7104 Intermediate Similarity NPC202771
0.7104 Intermediate Similarity NPC2173
0.7104 Intermediate Similarity NPC328700
0.7104 Intermediate Similarity NPC119818
0.7104 Intermediate Similarity NPC286135
0.7103 Intermediate Similarity NPC35924
0.7103 Intermediate Similarity NPC199172
0.7103 Intermediate Similarity NPC230098
0.7103 Intermediate Similarity NPC473883
0.7095 Intermediate Similarity NPC470685
0.7095 Intermediate Similarity NPC223375
0.7095 Intermediate Similarity NPC475825
0.7095 Intermediate Similarity NPC472386
0.7094 Intermediate Similarity NPC478055
0.7093 Intermediate Similarity NPC315253
0.7089 Intermediate Similarity NPC276120
0.7089 Intermediate Similarity NPC88739
0.7089 Intermediate Similarity NPC184485
0.7087 Intermediate Similarity NPC476244
0.7085 Intermediate Similarity NPC476500
0.7081 Intermediate Similarity NPC67424
0.7079 Intermediate Similarity NPC136757
0.7075 Intermediate Similarity NPC473562
0.7075 Intermediate Similarity NPC79736
0.7075 Intermediate Similarity NPC156635
0.7075 Intermediate Similarity NPC67629
0.7073 Intermediate Similarity NPC119910
0.7073 Intermediate Similarity NPC96593
0.707 Intermediate Similarity NPC64140
0.707 Intermediate Similarity NPC174122
0.7067 Intermediate Similarity NPC476496
0.7067 Intermediate Similarity NPC113093
0.7067 Intermediate Similarity NPC306475
0.7065 Intermediate Similarity NPC477699
0.7064 Intermediate Similarity NPC33256
0.7062 Intermediate Similarity NPC88560
0.7062 Intermediate Similarity NPC316539
0.7062 Intermediate Similarity NPC175230
0.7062 Intermediate Similarity NPC105137
0.7062 Intermediate Similarity NPC172033
0.7062 Intermediate Similarity NPC477881
0.7059 Intermediate Similarity NPC19947
0.7059 Intermediate Similarity NPC207584
0.7056 Intermediate Similarity NPC469371
0.7054 Intermediate Similarity NPC326895
0.7053 Intermediate Similarity NPC14294
0.7053 Intermediate Similarity NPC116759
0.7051 Intermediate Similarity NPC24260
0.705 Intermediate Similarity NPC474560
0.7048 Intermediate Similarity NPC179240
0.7042 Intermediate Similarity NPC477882
0.7042 Intermediate Similarity NPC476620
0.7042 Intermediate Similarity NPC476618
0.7042 Intermediate Similarity NPC476622
0.7042 Intermediate Similarity NPC477880
0.7042 Intermediate Similarity NPC476621
0.7042 Intermediate Similarity NPC476619
0.7042 Intermediate Similarity NPC267549
0.7042 Intermediate Similarity NPC476623
0.7039 Intermediate Similarity NPC124747
0.7039 Intermediate Similarity NPC155754
0.7033 Intermediate Similarity NPC167231
0.7033 Intermediate Similarity NPC185498
0.7033 Intermediate Similarity NPC208818
0.7033 Intermediate Similarity NPC215802
0.7031 Intermediate Similarity NPC38964
0.703 Intermediate Similarity NPC473236
0.7028 Intermediate Similarity NPC169645
0.7028 Intermediate Similarity NPC84482
0.7024 Intermediate Similarity NPC241600
0.7024 Intermediate Similarity NPC173726
0.7023 Intermediate Similarity NPC474661
0.7023 Intermediate Similarity NPC475919
0.7023 Intermediate Similarity NPC234069
0.7022 Intermediate Similarity NPC94687
0.7022 Intermediate Similarity NPC106840
0.7022 Intermediate Similarity NPC476495
0.7018 Intermediate Similarity NPC230670
0.7018 Intermediate Similarity NPC71385
0.7015 Intermediate Similarity NPC164082
0.7015 Intermediate Similarity NPC474975
0.7014 Intermediate Similarity NPC211594
0.7014 Intermediate Similarity NPC261254
0.7014 Intermediate Similarity NPC172807
0.7014 Intermediate Similarity NPC254540
0.701 Intermediate Similarity NPC32373
0.701 Intermediate Similarity NPC165483
0.701 Intermediate Similarity NPC237946
0.7009 Intermediate Similarity NPC475981
0.7009 Intermediate Similarity NPC93685
0.7009 Intermediate Similarity NPC474746
0.7009 Intermediate Similarity NPC108191
0.7005 Intermediate Similarity NPC469649
0.7005 Intermediate Similarity NPC469575
0.7005 Intermediate Similarity NPC260521
0.7005 Intermediate Similarity NPC174311
0.7005 Intermediate Similarity NPC192258
0.7005 Intermediate Similarity NPC476200
0.7005 Intermediate Similarity NPC475360
0.7005 Intermediate Similarity NPC90984
0.7 Intermediate Similarity NPC21956
0.7 Intermediate Similarity NPC472381
0.7 Intermediate Similarity NPC477698
0.7 Intermediate Similarity NPC472383
0.6995 Remote Similarity NPC196771
0.6995 Remote Similarity NPC472991
0.6995 Remote Similarity NPC472382
0.6995 Remote Similarity NPC233994
0.6995 Remote Similarity NPC472384
0.6995 Remote Similarity NPC211532
0.6995 Remote Similarity NPC273578
0.6995 Remote Similarity NPC472380
0.6995 Remote Similarity NPC472992
0.6995 Remote Similarity NPC257714
0.6992 Remote Similarity NPC315914
0.6991 Remote Similarity NPC470416
0.699 Remote Similarity NPC150943
0.699 Remote Similarity NPC268718
0.699 Remote Similarity NPC91634
0.699 Remote Similarity NPC476337
0.6986 Remote Similarity NPC112708
0.6986 Remote Similarity NPC476277
0.6985 Remote Similarity NPC20360
0.698 Remote Similarity NPC51543

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475624 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
0.7536 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD7199 Phase 2
0.7324 Intermediate Similarity NPD7296 Approved
0.7304 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD7827 Phase 1
0.719 Intermediate Similarity NPD7549 Discontinued
0.7104 Intermediate Similarity NPD5005 Approved
0.7104 Intermediate Similarity NPD5006 Approved
0.7094 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD8059 Phase 3
0.7091 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD7228 Approved
0.7024 Intermediate Similarity NPD6234 Discontinued
0.701 Intermediate Similarity NPD4965 Approved
0.701 Intermediate Similarity NPD4966 Approved
0.701 Intermediate Similarity NPD4967 Phase 2
0.7009 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.6996 Remote Similarity NPD7497 Discontinued
0.6995 Remote Similarity NPD7280 Phase 3
0.6995 Remote Similarity NPD7281 Phase 3
0.6981 Remote Similarity NPD7685 Pre-registration
0.693 Remote Similarity NPD7783 Phase 2
0.693 Remote Similarity NPD7801 Approved
0.693 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4420 Approved
0.6903 Remote Similarity NPD7584 Approved
0.6893 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6869 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6866 Remote Similarity NPD7243 Clinical (unspecified phase)
0.6863 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6863 Remote Similarity NPD37 Approved
0.6842 Remote Similarity NPD8151 Discontinued
0.684 Remote Similarity NPD7930 Approved
0.683 Remote Similarity NPD2494 Approved
0.683 Remote Similarity NPD2493 Approved
0.6828 Remote Similarity NPD7583 Approved
0.6822 Remote Similarity NPD7240 Approved
0.6814 Remote Similarity NPD4583 Approved
0.6814 Remote Similarity NPD4582 Approved
0.6812 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6812 Remote Similarity NPD7874 Approved
0.681 Remote Similarity NPD8051 Clinical (unspecified phase)
0.6808 Remote Similarity NPD7074 Phase 3
0.6807 Remote Similarity NPD8469 Approved
0.6802 Remote Similarity NPD2973 Approved
0.6802 Remote Similarity NPD2975 Approved
0.6802 Remote Similarity NPD2974 Approved
0.6798 Remote Similarity NPD7585 Approved
0.6798 Remote Similarity NPD7701 Phase 2
0.6792 Remote Similarity NPD3818 Discontinued
0.6786 Remote Similarity NPD4580 Approved
0.677 Remote Similarity NPD4004 Approved
0.677 Remote Similarity NPD4002 Approved
0.6765 Remote Similarity NPD7224 Discontinued
0.6765 Remote Similarity NPD7223 Discontinued
0.6763 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6761 Remote Similarity NPD7054 Approved
0.6756 Remote Similarity NPD3452 Approved
0.6756 Remote Similarity NPD3450 Approved
0.6749 Remote Similarity NPD4210 Discontinued
0.6745 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6741 Remote Similarity NPD7810 Phase 3
0.6741 Remote Similarity NPD7811 Phase 3
0.6738 Remote Similarity NPD7047 Phase 3
0.6732 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6729 Remote Similarity NPD7472 Approved
0.6728 Remote Similarity NPD8053 Approved
0.6728 Remote Similarity NPD8054 Approved
0.6727 Remote Similarity NPD5525 Clinical (unspecified phase)
0.672 Remote Similarity NPD8153 Approved
0.672 Remote Similarity NPD8152 Approved
0.6713 Remote Similarity NPD7808 Phase 3
0.6713 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6712 Remote Similarity NPD7906 Approved
0.6711 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6709 Remote Similarity NPD6997 Phase 2
0.6682 Remote Similarity NPD7608 Discontinued
0.6682 Remote Similarity NPD7315 Approved
0.6682 Remote Similarity NPD5844 Phase 1
0.6667 Remote Similarity NPD5494 Approved
0.6667 Remote Similarity NPD5773 Approved
0.6667 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5772 Approved
0.6653 Remote Similarity NPD4846 Phase 2
0.6652 Remote Similarity NPD2490 Approved
0.6652 Remote Similarity NPD6823 Phase 2
0.6652 Remote Similarity NPD2488 Approved
0.6623 Remote Similarity NPD7680 Approved
0.662 Remote Similarity NPD6167 Clinical (unspecified phase)
0.662 Remote Similarity NPD6166 Phase 2
0.662 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6611 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6605 Remote Similarity NPD8156 Discontinued
0.6598 Remote Similarity NPD6625 Approved
0.6597 Remote Similarity NPD7907 Approved
0.6594 Remote Similarity NPD8320 Phase 1
0.6594 Remote Similarity NPD8319 Approved
0.659 Remote Similarity NPD7251 Discontinued
0.6577 Remote Similarity NPD3808 Clinical (unspecified phase)
0.656 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6558 Remote Similarity NPD7177 Discontinued
0.6558 Remote Similarity NPD8099 Discontinued
0.6558 Remote Similarity NPD8251 Approved
0.6558 Remote Similarity NPD8252 Approved
0.6556 Remote Similarity NPD8491 Approved
0.6555 Remote Similarity NPD5353 Approved
0.6552 Remote Similarity NPD6143 Clinical (unspecified phase)
0.655 Remote Similarity NPD7435 Discontinued
0.6544 Remote Similarity NPD6797 Phase 2
0.6538 Remote Similarity NPD3384 Approved
0.6538 Remote Similarity NPD1934 Approved
0.6538 Remote Similarity NPD3382 Approved
0.6538 Remote Similarity NPD3383 Approved
0.6533 Remote Similarity NPD5582 Discontinued
0.6532 Remote Similarity NPD7861 Discontinued
0.6531 Remote Similarity NPD6723 Discontinued
0.653 Remote Similarity NPD2968 Approved
0.653 Remote Similarity NPD2971 Approved
0.6528 Remote Similarity NPD5313 Approved
0.6528 Remote Similarity NPD5312 Approved
0.6526 Remote Similarity NPD3787 Discontinued
0.6522 Remote Similarity NPD7871 Phase 2
0.6522 Remote Similarity NPD7870 Phase 2
0.6518 Remote Similarity NPD7048 Phase 3
0.6516 Remote Similarity NPD4663 Approved
0.6512 Remote Similarity NPD7473 Discontinued
0.6509 Remote Similarity NPD6746 Phase 2
0.6507 Remote Similarity NPD2801 Approved
0.6494 Remote Similarity NPD7999 Approved
0.6493 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6491 Remote Similarity NPD6778 Approved
0.6491 Remote Similarity NPD6780 Approved
0.6491 Remote Similarity NPD6779 Approved
0.6491 Remote Similarity NPD6782 Approved
0.6491 Remote Similarity NPD6781 Approved
0.6491 Remote Similarity NPD6777 Approved
0.6491 Remote Similarity NPD6776 Approved
0.649 Remote Similarity NPD6385 Approved
0.649 Remote Similarity NPD7110 Phase 1
0.649 Remote Similarity NPD7109 Clinical (unspecified phase)
0.649 Remote Similarity NPD6386 Approved
0.6489 Remote Similarity NPD4413 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4363 Phase 3
0.6489 Remote Similarity NPD3473 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4360 Phase 2
0.6486 Remote Similarity NPD6841 Approved
0.6486 Remote Similarity NPD6842 Approved
0.6486 Remote Similarity NPD6843 Phase 3
0.6485 Remote Similarity NPD7466 Approved
0.6478 Remote Similarity NPD7696 Phase 3
0.6478 Remote Similarity NPD7697 Approved
0.6478 Remote Similarity NPD7698 Approved
0.6476 Remote Similarity NPD3817 Phase 2
0.6473 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6473 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6468 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6465 Remote Similarity NPD4481 Phase 3
0.6462 Remote Similarity NPD8245 Clinical (unspecified phase)
0.6458 Remote Similarity NPD8366 Approved
0.6457 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6457 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6456 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6455 Remote Similarity NPD7310 Approved
0.6455 Remote Similarity NPD7313 Approved
0.6455 Remote Similarity NPD4577 Approved
0.6455 Remote Similarity NPD7311 Approved
0.6455 Remote Similarity NPD4578 Approved
0.6455 Remote Similarity NPD7312 Approved
0.6453 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6449 Remote Similarity NPD6232 Discontinued
0.6449 Remote Similarity NPD3051 Approved
0.6447 Remote Similarity NPD7565 Approved
0.6444 Remote Similarity NPD4665 Approved
0.6444 Remote Similarity NPD4111 Phase 1
0.6442 Remote Similarity NPD4675 Approved
0.6442 Remote Similarity NPD4678 Approved
0.6438 Remote Similarity NPD7038 Approved
0.6438 Remote Similarity NPD7039 Approved
0.6438 Remote Similarity NPD6559 Discontinued
0.6435 Remote Similarity NPD6863 Phase 2
0.6432 Remote Similarity NPD5677 Discontinued
0.6429 Remote Similarity NPD7972 Discontinued
0.6429 Remote Similarity NPD8404 Phase 2
0.6429 Remote Similarity NPD8455 Phase 2
0.6429 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6425 Remote Similarity NPD7309 Approved
0.6422 Remote Similarity NPD6783 Clinical (unspecified phase)
0.642 Remote Similarity NPD8492 Approved
0.6419 Remote Similarity NPD5242 Approved
0.6419 Remote Similarity NPD2970 Approved
0.6419 Remote Similarity NPD2969 Approved
0.6415 Remote Similarity NPD7832 Clinical (unspecified phase)
0.6415 Remote Similarity NPD7833 Phase 2
0.6415 Remote Similarity NPD7831 Phase 2
0.6406 Remote Similarity NPD3751 Discontinued
0.6402 Remote Similarity NPD8127 Discontinued

Structure

External Identifiers

PubChem CID   16099507
ChEMBL   CHEMBL509574
ZINC  

Physicochemical Properties

Molecular Weight:  686.28
ALogP:  -3.0937
MLogP:  4.32
XLogP:  6.795
# Rotatable Bonds:  18
Polar Surface Area:  145.58
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  50

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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