Natural Product: NPC86005

Natural Product ID:  NPC86005
Common Name:   19-Des-Aminocarbonyldiscodermolide
IUPAC Name:   (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
Synonyms:   19-Des-Aminocarbonyldiscodermolide
Molecular Formula:   C32H54O7
Standard InCHIKey:  HRCSHZDPOQFJRN-USCPSWJTSA-N
Standard InCHI:  InChI=1S/C32H54O7/c1-10-11-12-19(3)29(35)24(8)30(36)22(6)16-18(2)15-21(5)28(34)20(4)13-14-26(33)17-27-23(7)31(37)25(9)32(38)39-27/h10-15,19-31,33-37H,1,16-17H2,2-9H3/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-/m0/s1
Canonical SMILES:  C=C/C=C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C/C(=C[C@@H]([C@H]([C@H](/C=C[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O)C)O)C)O)C)/C)C)O)C)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
NPO32706 discodermia sp. Species Theonellidae Eukaryota PMID[12444691]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 74 nM 20329733
NPT168 Cell Line P388 Mus musculus IC50 = 128 nM 16789745

  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 NPC86005 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
0.9518 High Similarity NPC477959
0.9186 High Similarity NPC313670
0.9101 High Similarity NPC165332
0.9101 High Similarity NPC195645
0.9101 High Similarity NPC180722
0.8667 High Similarity NPC5418
0.8636 High Similarity NPC256902
0.8636 High Similarity NPC118193
0.8588 High Similarity NPC69469
0.8434 Intermediate Similarity NPC127526
0.8427 Intermediate Similarity NPC97577
0.8295 Intermediate Similarity NPC316426
0.8295 Intermediate Similarity NPC315395
0.8295 Intermediate Similarity NPC116575
0.8242 Intermediate Similarity NPC36491
0.8214 Intermediate Similarity NPC121200
0.8152 Intermediate Similarity NPC476049
0.8148 Intermediate Similarity NPC320119
0.8095 Intermediate Similarity NPC281296
0.809 Intermediate Similarity NPC475753
0.8049 Intermediate Similarity NPC326024
0.8043 Intermediate Similarity NPC472199
0.8022 Intermediate Similarity NPC212598
0.8 Intermediate Similarity NPC475438
0.8 Intermediate Similarity NPC40812
0.7979 Intermediate Similarity NPC272050
0.7978 Intermediate Similarity NPC474369
0.7976 Intermediate Similarity NPC61863
0.7976 Intermediate Similarity NPC12740
0.7976 Intermediate Similarity NPC239127
0.7976 Intermediate Similarity NPC474447
0.7976 Intermediate Similarity NPC110461
0.7957 Intermediate Similarity NPC478036
0.7957 Intermediate Similarity NPC478037
0.7955 Intermediate Similarity NPC16488
0.7931 Intermediate Similarity NPC315731
0.7917 Intermediate Similarity NPC83895
0.7917 Intermediate Similarity NPC308567
0.7917 Intermediate Similarity NPC261377
0.7917 Intermediate Similarity NPC187761
0.7917 Intermediate Similarity NPC255592
0.7912 Intermediate Similarity NPC201046
0.7895 Intermediate Similarity NPC473291
0.7889 Intermediate Similarity NPC477994
0.7889 Intermediate Similarity NPC477993
0.7889 Intermediate Similarity NPC476982
0.7889 Intermediate Similarity NPC164393
0.7889 Intermediate Similarity NPC122502
0.7882 Intermediate Similarity NPC107668
0.7879 Intermediate Similarity NPC239162
0.7879 Intermediate Similarity NPC469869
0.7872 Intermediate Similarity NPC472198
0.7865 Intermediate Similarity NPC243618
0.7865 Intermediate Similarity NPC70424
0.7857 Intermediate Similarity NPC60718
0.7857 Intermediate Similarity NPC255060
0.7857 Intermediate Similarity NPC473596
0.7857 Intermediate Similarity NPC478156
0.7857 Intermediate Similarity NPC199445
0.7849 Intermediate Similarity NPC472197
0.7835 Intermediate Similarity NPC475053
0.7831 Intermediate Similarity NPC325627
0.7822 Intermediate Similarity NPC473807
0.7822 Intermediate Similarity NPC193765
0.7816 Intermediate Similarity NPC103634
0.7802 Intermediate Similarity NPC471738
0.7802 Intermediate Similarity NPC179659
0.7802 Intermediate Similarity NPC199382
0.78 Intermediate Similarity NPC476738
0.78 Intermediate Similarity NPC476740
0.7789 Intermediate Similarity NPC54905
0.7789 Intermediate Similarity NPC314009
0.7778 Intermediate Similarity NPC137033
0.7778 Intermediate Similarity NPC309398
0.7778 Intermediate Similarity NPC474581
0.7778 Intermediate Similarity NPC475367
0.7778 Intermediate Similarity NPC473816
0.7765 Intermediate Similarity NPC469514
0.7755 Intermediate Similarity NPC316250
0.7742 Intermediate Similarity NPC316228
0.7742 Intermediate Similarity NPC474761
0.7742 Intermediate Similarity NPC476004
0.7738 Intermediate Similarity NPC474551
0.7732 Intermediate Similarity NPC161855
0.7727 Intermediate Similarity NPC475481
0.7727 Intermediate Similarity NPC79277
0.7727 Intermediate Similarity NPC8538
0.7727 Intermediate Similarity NPC184208
0.7717 Intermediate Similarity NPC474471
0.7717 Intermediate Similarity NPC227379
0.7701 Intermediate Similarity NPC321728
0.77 Intermediate Similarity NPC309190
0.7692 Intermediate Similarity NPC234038
0.7692 Intermediate Similarity NPC198314
0.7677 Intermediate Similarity NPC475091
0.7674 Intermediate Similarity NPC240170
0.7674 Intermediate Similarity NPC120776
0.7667 Intermediate Similarity NPC14575
0.7667 Intermediate Similarity NPC9868
0.7667 Intermediate Similarity NPC196487
0.7667 Intermediate Similarity NPC474776
0.7654 Intermediate Similarity NPC49863
0.7653 Intermediate Similarity NPC474718
0.7653 Intermediate Similarity NPC469871
0.7653 Intermediate Similarity NPC469870
0.764 Intermediate Similarity NPC7414
0.7634 Intermediate Similarity NPC295312
0.7634 Intermediate Similarity NPC106040
0.7634 Intermediate Similarity NPC115179
0.7634 Intermediate Similarity NPC474032
0.7619 Intermediate Similarity NPC477085
0.7619 Intermediate Similarity NPC238425
0.7619 Intermediate Similarity NPC472018
0.7619 Intermediate Similarity NPC167145
0.7619 Intermediate Similarity NPC474543
0.7609 Intermediate Similarity NPC313658
0.7609 Intermediate Similarity NPC316138
0.7604 Intermediate Similarity NPC36954
0.7604 Intermediate Similarity NPC300710
0.7596 Intermediate Similarity NPC21713
0.7596 Intermediate Similarity NPC475608
0.759 Intermediate Similarity NPC4299
0.7586 Intermediate Similarity NPC218817
0.7586 Intermediate Similarity NPC11796
0.7582 Intermediate Similarity NPC242233
0.7582 Intermediate Similarity NPC21469
0.7582 Intermediate Similarity NPC475206
0.7582 Intermediate Similarity NPC261380
0.7579 Intermediate Similarity NPC109406
0.7579 Intermediate Similarity NPC159092
0.7579 Intermediate Similarity NPC475912
0.7576 Intermediate Similarity NPC116139
0.7576 Intermediate Similarity NPC472753
0.7573 Intermediate Similarity NPC313668
0.7573 Intermediate Similarity NPC315836
0.7558 Intermediate Similarity NPC469880
0.7558 Intermediate Similarity NPC279537
0.7556 Intermediate Similarity NPC11620
0.7556 Intermediate Similarity NPC170377
0.7556 Intermediate Similarity NPC476983
0.7553 Intermediate Similarity NPC51653
0.7553 Intermediate Similarity NPC71533
0.7553 Intermediate Similarity NPC473448
0.7553 Intermediate Similarity NPC106510
0.7551 Intermediate Similarity NPC244411
0.7551 Intermediate Similarity NPC475653
0.7531 Intermediate Similarity NPC328653
0.7529 Intermediate Similarity NPC330016
0.7528 Intermediate Similarity NPC88735
0.7528 Intermediate Similarity NPC47031
0.7527 Intermediate Similarity NPC153805
0.7527 Intermediate Similarity NPC472008
0.7526 Intermediate Similarity NPC473859
0.7526 Intermediate Similarity NPC476315
0.7526 Intermediate Similarity NPC255410
0.75 Intermediate Similarity NPC469747
0.75 Intermediate Similarity NPC471537
0.75 Intermediate Similarity NPC476104
0.75 Intermediate Similarity NPC66110
0.75 Intermediate Similarity NPC477087
0.75 Intermediate Similarity NPC263574
0.75 Intermediate Similarity NPC477086
0.75 Intermediate Similarity NPC82488
0.75 Intermediate Similarity NPC139712
0.75 Intermediate Similarity NPC246458
0.75 Intermediate Similarity NPC308545
0.75 Intermediate Similarity NPC472754
0.75 Intermediate Similarity NPC126061
0.75 Intermediate Similarity NPC71589
0.7475 Intermediate Similarity NPC288876
0.7474 Intermediate Similarity NPC471324
0.7474 Intermediate Similarity NPC261607
0.7474 Intermediate Similarity NPC476075
0.7474 Intermediate Similarity NPC111114
0.7474 Intermediate Similarity NPC300312
0.7474 Intermediate Similarity NPC476084
0.7474 Intermediate Similarity NPC470379
0.7474 Intermediate Similarity NPC470373
0.7474 Intermediate Similarity NPC30515
0.7474 Intermediate Similarity NPC206679
0.7474 Intermediate Similarity NPC184463
0.7474 Intermediate Similarity NPC114172
0.7473 Intermediate Similarity NPC295799
0.7473 Intermediate Similarity NPC472957
0.7473 Intermediate Similarity NPC472958
0.7473 Intermediate Similarity NPC158756
0.7471 Intermediate Similarity NPC145898
0.7471 Intermediate Similarity NPC84360
0.747 Intermediate Similarity NPC101622
0.7451 Intermediate Similarity NPC472751
0.7451 Intermediate Similarity NPC472749
0.7449 Intermediate Similarity NPC120299
0.7444 Intermediate Similarity NPC85772
0.7444 Intermediate Similarity NPC477385
0.7444 Intermediate Similarity NPC477390
0.7444 Intermediate Similarity NPC474252
0.7426 Intermediate Similarity NPC472750
0.7426 Intermediate Similarity NPC472755
0.7426 Intermediate Similarity NPC472747
0.7423 Intermediate Similarity NPC471142

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86005 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
0.9101 High Similarity NPD7839 Suspended
0.908 High Similarity NPD7983 Approved
0.8977 High Similarity NPD5779 Approved
0.8977 High Similarity NPD5778 Approved
0.8427 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.8427 Intermediate Similarity NPD6101 Approved
0.8242 Intermediate Similarity NPD6411 Approved
0.7955 Intermediate Similarity NPD7154 Phase 3
0.7889 Intermediate Similarity NPD5786 Approved
0.7849 Intermediate Similarity NPD7637 Suspended
0.7742 Intermediate Similarity NPD6698 Approved
0.7742 Intermediate Similarity NPD46 Approved
0.7654 Intermediate Similarity NPD4247 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD4270 Approved
0.764 Intermediate Similarity NPD4269 Approved
0.7556 Intermediate Similarity NPD5362 Discontinued
0.7444 Intermediate Similarity NPD6435 Approved
0.7416 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD4252 Approved
0.7391 Intermediate Similarity NPD5363 Approved
0.7374 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7838 Discovery
0.7333 Intermediate Similarity NPD5369 Approved
0.7297 Intermediate Similarity NPD8516 Approved
0.7297 Intermediate Similarity NPD8515 Approved
0.7297 Intermediate Similarity NPD8513 Phase 3
0.7297 Intermediate Similarity NPD8517 Approved
0.7241 Intermediate Similarity NPD8039 Approved
0.7234 Intermediate Similarity NPD4250 Approved
0.7234 Intermediate Similarity NPD4251 Approved
0.7222 Intermediate Similarity NPD4819 Approved
0.7222 Intermediate Similarity NPD5368 Approved
0.7222 Intermediate Similarity NPD4821 Approved
0.7222 Intermediate Similarity NPD4820 Approved
0.7222 Intermediate Similarity NPD4822 Approved
0.7191 Intermediate Similarity NPD4271 Approved
0.7191 Intermediate Similarity NPD4268 Approved
0.7191 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5785 Approved
0.7128 Intermediate Similarity NPD4249 Approved
0.7071 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.6991 Remote Similarity NPD8444 Approved
0.6989 Remote Similarity NPD5331 Approved
0.6989 Remote Similarity NPD5332 Approved
0.6983 Remote Similarity NPD8074 Phase 3
0.6957 Remote Similarity NPD4790 Discontinued
0.6957 Remote Similarity NPD8342 Approved
0.6957 Remote Similarity NPD8299 Approved
0.6957 Remote Similarity NPD8341 Approved
0.6957 Remote Similarity NPD8340 Approved
0.6952 Remote Similarity NPD5048 Discontinued
0.6947 Remote Similarity NPD6422 Discontinued
0.6944 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6939 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6914 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6907 Remote Similarity NPD5370 Suspended
0.687 Remote Similarity NPD7830 Approved
0.687 Remote Similarity NPD7829 Approved
0.68 Remote Similarity NPD5282 Discontinued
0.6752 Remote Similarity NPD8451 Approved
0.6752 Remote Similarity NPD8273 Phase 1
0.6729 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6703 Remote Similarity NPD4756 Discovery
0.6697 Remote Similarity NPD6371 Approved
0.6695 Remote Similarity NPD8448 Approved
0.6667 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6632 Remote Similarity NPD6695 Phase 3
0.6579 Remote Similarity NPD7641 Discontinued
0.6577 Remote Similarity NPD6053 Discontinued
0.6562 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4225 Approved
0.6531 Remote Similarity NPD7750 Discontinued
0.6529 Remote Similarity NPD8390 Approved
0.6529 Remote Similarity NPD8392 Approved
0.6529 Remote Similarity NPD8391 Approved
0.6526 Remote Similarity NPD5209 Approved
0.6514 Remote Similarity NPD6686 Approved
0.6512 Remote Similarity NPD7331 Phase 2
0.6495 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6489 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6489 Remote Similarity NPD7332 Phase 2
0.6489 Remote Similarity NPD7514 Phase 3
0.6484 Remote Similarity NPD8264 Approved
0.6476 Remote Similarity NPD6648 Approved
0.6476 Remote Similarity NPD7639 Approved
0.6476 Remote Similarity NPD7640 Approved
0.6471 Remote Similarity NPD3197 Phase 1
0.6452 Remote Similarity NPD3732 Approved
0.6452 Remote Similarity NPD7145 Approved
0.6421 Remote Similarity NPD6902 Approved
0.6415 Remote Similarity NPD5344 Discontinued
0.6392 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6383 Remote Similarity NPD6929 Approved
0.6381 Remote Similarity NPD7638 Approved
0.6373 Remote Similarity NPD6399 Phase 3
0.6364 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7524 Approved
0.6348 Remote Similarity NPD7115 Discovery
0.6344 Remote Similarity NPD6925 Approved
0.6344 Remote Similarity NPD5776 Phase 2
0.6316 Remote Similarity NPD6931 Approved
0.6316 Remote Similarity NPD6930 Phase 2
0.6311 Remote Similarity NPD7748 Approved
0.6303 Remote Similarity NPD7642 Approved
0.6296 Remote Similarity NPD6647 Phase 2
0.6289 Remote Similarity NPD6110 Phase 1
0.6273 Remote Similarity NPD6685 Approved
0.6264 Remote Similarity NPD4732 Discontinued
0.625 Remote Similarity NPD6421 Discontinued
0.622 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6881 Approved
0.6216 Remote Similarity NPD6899 Approved
0.6207 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6207 Remote Similarity NPD7341 Phase 2
0.6207 Remote Similarity NPD7500 Approved
0.6195 Remote Similarity NPD1719 Phase 1
0.6195 Remote Similarity NPD8130 Phase 1
0.6186 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6182 Remote Similarity NPD5739 Approved
0.6182 Remote Similarity NPD7128 Approved
0.6182 Remote Similarity NPD6675 Approved
0.6182 Remote Similarity NPD6402 Approved
0.6174 Remote Similarity NPD6010 Discontinued
0.6173 Remote Similarity NPD3196 Approved
0.6173 Remote Similarity NPD3195 Phase 2
0.6173 Remote Similarity NPD4266 Approved
0.6173 Remote Similarity NPD3194 Approved
0.617 Remote Similarity NPD6932 Approved
0.6167 Remote Similarity NPD8328 Phase 3
0.6147 Remote Similarity NPD5738 Clinical (unspecified phase)
0.614 Remote Similarity NPD8297 Approved
0.6132 Remote Similarity NPD6084 Phase 2
0.6132 Remote Similarity NPD6083 Phase 2
0.6132 Remote Similarity NPD7902 Approved
0.6126 Remote Similarity NPD5697 Approved
0.6117 Remote Similarity NPD7087 Discontinued
0.6117 Remote Similarity NPD7515 Phase 2
0.6106 Remote Similarity NPD6883 Approved
0.6106 Remote Similarity NPD7102 Approved
0.6106 Remote Similarity NPD7290 Approved
0.6105 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6092 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6092 Remote Similarity NPD7909 Approved
0.6082 Remote Similarity NPD6898 Phase 1
0.6078 Remote Similarity NPD1695 Approved
0.6071 Remote Similarity NPD7320 Approved
0.6063 Remote Similarity NPD8415 Approved
0.6061 Remote Similarity NPD4786 Approved
0.6053 Remote Similarity NPD6650 Approved
0.6053 Remote Similarity NPD6617 Approved
0.6053 Remote Similarity NPD6649 Approved
0.6053 Remote Similarity NPD6847 Approved
0.6053 Remote Similarity NPD6869 Approved
0.6053 Remote Similarity NPD7116 Clinical (unspecified phase)
0.605 Remote Similarity NPD6319 Approved
0.6049 Remote Similarity NPD3172 Approved
0.6048 Remote Similarity NPD7319 Approved
0.6036 Remote Similarity NPD7333 Discontinued
0.6023 Remote Similarity NPD2685 Clinical (unspecified phase)
0.602 Remote Similarity NPD3667 Approved
0.6018 Remote Similarity NPD6012 Approved
0.6018 Remote Similarity NPD6373 Approved
0.6018 Remote Similarity NPD6372 Approved
0.6018 Remote Similarity NPD6014 Approved
0.6018 Remote Similarity NPD6013 Approved
0.6016 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6 Remote Similarity NPD5765 Approved
0.6 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6 Remote Similarity NPD1694 Approved
0.6 Remote Similarity NPD6882 Approved
0.6 Remote Similarity NPD6893 Approved
0.5984 Remote Similarity NPD7492 Approved
0.5983 Remote Similarity NPD2629 Approved
0.5982 Remote Similarity NPD6412 Phase 2
0.5982 Remote Similarity NPD5701 Approved
0.5968 Remote Similarity NPD7736 Approved
0.5965 Remote Similarity NPD6420 Discontinued
0.5962 Remote Similarity NPD6079 Approved
0.5952 Remote Similarity NPD7260 Phase 2
0.595 Remote Similarity NPD8080 Discontinued
0.5943 Remote Similarity NPD5695 Phase 3
0.5941 Remote Similarity NPD7334 Approved
0.5941 Remote Similarity NPD5330 Approved
0.5941 Remote Similarity NPD6684 Approved
0.5941 Remote Similarity NPD5279 Phase 3
0.5941 Remote Similarity NPD7146 Approved
0.5941 Remote Similarity NPD6409 Approved
0.5941 Remote Similarity NPD7521 Approved
0.5938 Remote Similarity NPD4802 Phase 2
0.5938 Remote Similarity NPD4238 Approved
0.5935 Remote Similarity NPD7507 Approved
0.5935 Remote Similarity NPD6616 Approved
0.5929 Remote Similarity NPD6011 Approved
0.5922 Remote Similarity NPD5328 Approved
0.5922 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5917 Remote Similarity NPD6054 Approved
0.5909 Remote Similarity NPD5211 Phase 2
0.5909 Remote Similarity NPD7632 Discontinued
0.5888 Remote Similarity NPD4792 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10231013
ChEMBL   CHEMBL465496
ZINC  

Physicochemical Properties

Molecular Weight:  550.39
ALogP:  0.9907
MLogP:  4.21
XLogP:  3.724
# Rotatable Bonds:  28
Polar Surface Area:  127.45
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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