Natural Product: NPC472693

Natural Product ID:  NPC472693
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H40O5
Standard InCHIKey:  QYXLYNMWDJFIPQ-KAFNCUNNSA-N
Standard InCHI:  InChI=1S/C33H40O5/c1-19(2)14-15-31-18-22-17-23-30(7,8)38-24(16-20(3)4)32(23,26(31)35)28(37)33(27(31)36,29(22,5)6)25(34)21-12-10-9-11-13-21/h9-14,16,22-24H,15,17-18H2,1-8H3/t22-,23+,24+,31+,32+,33+/m1/s1
Canonical SMILES:  CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@H](C=C(C)C)OC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 18364258
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 17190454
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 15730248
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 16919944
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 20092288

  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 NPC472693 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 NPC472694
0.8833 High Similarity NPC61651
0.875 High Similarity NPC472692
0.875 High Similarity NPC472682
0.8699 High Similarity NPC476234
0.8618 High Similarity NPC476225
0.8605 High Similarity NPC471334
0.8525 High Similarity NPC268930
0.8516 High Similarity NPC316553
0.8455 Intermediate Similarity NPC472697
0.8455 Intermediate Similarity NPC472698
0.8438 Intermediate Similarity NPC146239
0.8361 Intermediate Similarity NPC260886
0.8359 Intermediate Similarity NPC328997
0.8359 Intermediate Similarity NPC294050
0.8346 Intermediate Similarity NPC325740
0.8203 Intermediate Similarity NPC472681
0.8197 Intermediate Similarity NPC130591
0.8197 Intermediate Similarity NPC234637
0.814 Intermediate Similarity NPC478108
0.8115 Intermediate Similarity NPC471481
0.806 Intermediate Similarity NPC144257
0.8033 Intermediate Similarity NPC218855
0.8031 Intermediate Similarity NPC472679
0.8031 Intermediate Similarity NPC472680
0.8015 Intermediate Similarity NPC48992
0.8 Intermediate Similarity NPC472683
0.8 Intermediate Similarity NPC472696
0.8 Intermediate Similarity NPC472701
0.8 Intermediate Similarity NPC472695
0.7984 Intermediate Similarity NPC215419
0.7937 Intermediate Similarity NPC152812
0.7937 Intermediate Similarity NPC94425
0.7926 Intermediate Similarity NPC472656
0.7923 Intermediate Similarity NPC51079
0.7917 Intermediate Similarity NPC472700
0.7917 Intermediate Similarity NPC472699
0.791 Intermediate Similarity NPC470278
0.7902 Intermediate Similarity NPC473403
0.7886 Intermediate Similarity NPC280789
0.7879 Intermediate Similarity NPC470648
0.7879 Intermediate Similarity NPC473423
0.7868 Intermediate Similarity NPC329913
0.7836 Intermediate Similarity NPC471832
0.7836 Intermediate Similarity NPC147561
0.782 Intermediate Similarity NPC115797
0.782 Intermediate Similarity NPC472678
0.782 Intermediate Similarity NPC51448
0.7817 Intermediate Similarity NPC471107
0.7817 Intermediate Similarity NPC471100
0.7815 Intermediate Similarity NPC474866
0.7815 Intermediate Similarity NPC475939
0.7815 Intermediate Similarity NPC472691
0.7815 Intermediate Similarity NPC471829
0.7812 Intermediate Similarity NPC202015
0.7786 Intermediate Similarity NPC85511
0.777 Intermediate Similarity NPC118366
0.7762 Intermediate Similarity NPC475552
0.7752 Intermediate Similarity NPC474222
0.7752 Intermediate Similarity NPC474223
0.7752 Intermediate Similarity NPC475804
0.7752 Intermediate Similarity NPC475827
0.7752 Intermediate Similarity NPC238861
0.7752 Intermediate Similarity NPC77000
0.7744 Intermediate Similarity NPC470753
0.7744 Intermediate Similarity NPC473220
0.7737 Intermediate Similarity NPC126516
0.7737 Intermediate Similarity NPC203486
0.7724 Intermediate Similarity NPC254558
0.771 Intermediate Similarity NPC474159
0.771 Intermediate Similarity NPC474254
0.7698 Intermediate Similarity NPC184109
0.7687 Intermediate Similarity NPC268607
0.7671 Intermediate Similarity NPC51602
0.7669 Intermediate Similarity NPC470649
0.7669 Intermediate Similarity NPC473082
0.7669 Intermediate Similarity NPC470765
0.7669 Intermediate Similarity NPC470818
0.7669 Intermediate Similarity NPC478107
0.7661 Intermediate Similarity NPC265513
0.766 Intermediate Similarity NPC187566
0.7638 Intermediate Similarity NPC226093
0.7634 Intermediate Similarity NPC269923
0.7634 Intermediate Similarity NPC167323
0.7622 Intermediate Similarity NPC80895
0.7622 Intermediate Similarity NPC471912
0.7619 Intermediate Similarity NPC294458
0.7615 Intermediate Similarity NPC473243
0.7615 Intermediate Similarity NPC232958
0.7612 Intermediate Similarity NPC169913
0.7609 Intermediate Similarity NPC4242
0.7609 Intermediate Similarity NPC474608
0.7609 Intermediate Similarity NPC471911
0.7606 Intermediate Similarity NPC475135
0.7591 Intermediate Similarity NPC209851
0.7591 Intermediate Similarity NPC472394
0.7591 Intermediate Similarity NPC475493
0.7589 Intermediate Similarity NPC477904
0.7589 Intermediate Similarity NPC475400
0.7589 Intermediate Similarity NPC183270
0.7574 Intermediate Similarity NPC25736
0.7571 Intermediate Similarity NPC475373
0.7569 Intermediate Similarity NPC277053
0.7569 Intermediate Similarity NPC301946
0.7569 Intermediate Similarity NPC127857
0.7559 Intermediate Similarity NPC474095
0.7557 Intermediate Similarity NPC144547
0.7557 Intermediate Similarity NPC50872
0.7554 Intermediate Similarity NPC195647
0.7554 Intermediate Similarity NPC17877
0.7554 Intermediate Similarity NPC66761
0.7554 Intermediate Similarity NPC472577
0.7554 Intermediate Similarity NPC291638
0.7551 Intermediate Similarity NPC132810
0.7551 Intermediate Similarity NPC46549
0.7551 Intermediate Similarity NPC264229
0.7551 Intermediate Similarity NPC471103
0.754 Intermediate Similarity NPC93287
0.7537 Intermediate Similarity NPC476599
0.7537 Intermediate Similarity NPC275576
0.7519 Intermediate Similarity NPC328107
0.7519 Intermediate Similarity NPC84129
0.7519 Intermediate Similarity NPC140118
0.7519 Intermediate Similarity NPC469742
0.7519 Intermediate Similarity NPC12881
0.7518 Intermediate Similarity NPC210591
0.7518 Intermediate Similarity NPC214550
0.7518 Intermediate Similarity NPC475652
0.7517 Intermediate Similarity NPC282239
0.7517 Intermediate Similarity NPC473670
0.7517 Intermediate Similarity NPC21410
0.75 Intermediate Similarity NPC477905
0.75 Intermediate Similarity NPC472548
0.75 Intermediate Similarity NPC149691
0.7483 Intermediate Similarity NPC112216
0.7483 Intermediate Similarity NPC7095
0.7481 Intermediate Similarity NPC988
0.7481 Intermediate Similarity NPC474106
0.7481 Intermediate Similarity NPC289432
0.748 Intermediate Similarity NPC477411
0.748 Intermediate Similarity NPC196075
0.748 Intermediate Similarity NPC307651
0.7467 Intermediate Similarity NPC217091
0.7467 Intermediate Similarity NPC106895
0.7466 Intermediate Similarity NPC233763
0.7465 Intermediate Similarity NPC473613
0.7465 Intermediate Similarity NPC473109
0.7465 Intermediate Similarity NPC43241
0.7465 Intermediate Similarity NPC211137
0.7465 Intermediate Similarity NPC473112
0.7465 Intermediate Similarity NPC48017
0.7465 Intermediate Similarity NPC184747
0.7465 Intermediate Similarity NPC251294
0.7465 Intermediate Similarity NPC473758
0.7465 Intermediate Similarity NPC473081
0.7465 Intermediate Similarity NPC476094
0.7465 Intermediate Similarity NPC473085
0.7465 Intermediate Similarity NPC200592
0.7465 Intermediate Similarity NPC473060
0.7465 Intermediate Similarity NPC4341
0.7465 Intermediate Similarity NPC147880
0.7463 Intermediate Similarity NPC473083
0.7451 Intermediate Similarity NPC55744
0.7448 Intermediate Similarity NPC471162
0.7447 Intermediate Similarity NPC183122
0.7447 Intermediate Similarity NPC283375
0.7445 Intermediate Similarity NPC262819
0.7442 Intermediate Similarity NPC190298
0.7431 Intermediate Similarity NPC95449
0.7429 Intermediate Similarity NPC473399
0.7429 Intermediate Similarity NPC477893
0.7429 Intermediate Similarity NPC473216
0.7429 Intermediate Similarity NPC477896
0.7426 Intermediate Similarity NPC195224
0.7424 Intermediate Similarity NPC472981
0.7422 Intermediate Similarity NPC470764
0.7419 Intermediate Similarity NPC470007
0.7417 Intermediate Similarity NPC472393
0.7415 Intermediate Similarity NPC60509
0.7415 Intermediate Similarity NPC81698
0.7415 Intermediate Similarity NPC471970
0.7415 Intermediate Similarity NPC250046
0.7415 Intermediate Similarity NPC281398
0.7415 Intermediate Similarity NPC273798
0.7413 Intermediate Similarity NPC16912
0.741 Intermediate Similarity NPC15850
0.7405 Intermediate Similarity NPC204784
0.7402 Intermediate Similarity NPC128368
0.74 Intermediate Similarity NPC472549
0.7397 Intermediate Similarity NPC469856
0.7397 Intermediate Similarity NPC469854
0.7394 Intermediate Similarity NPC472371
0.7394 Intermediate Similarity NPC472395
0.7391 Intermediate Similarity NPC472361
0.7391 Intermediate Similarity NPC472418
0.7388 Intermediate Similarity NPC472704
0.7388 Intermediate Similarity NPC8990
0.7379 Intermediate Similarity NPC471971
0.7379 Intermediate Similarity NPC30846
0.7379 Intermediate Similarity NPC470231

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472693 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
0.7969 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7752 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD7094 Approved
0.754 Intermediate Similarity NPD6858 Approved
0.7381 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD7961 Discontinued
0.7329 Intermediate Similarity NPD7236 Approved
0.7323 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7252 Intermediate Similarity NPD7610 Discontinued
0.7244 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD3317 Approved
0.7163 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD3495 Discontinued
0.7086 Intermediate Similarity NPD7239 Suspended
0.7 Intermediate Similarity NPD7055 Discontinued
0.6986 Remote Similarity NPD1471 Phase 3
0.6972 Remote Similarity NPD7713 Phase 3
0.6953 Remote Similarity NPD2182 Approved
0.695 Remote Similarity NPD7008 Discontinued
0.6947 Remote Similarity NPD6010 Discontinued
0.694 Remote Similarity NPD7009 Phase 2
0.6934 Remote Similarity NPD3972 Approved
0.6917 Remote Similarity NPD7631 Approved
0.6894 Remote Similarity NPD5951 Approved
0.6861 Remote Similarity NPD6287 Discontinued
0.6833 Remote Similarity NPD7609 Phase 3
0.6825 Remote Similarity NPD6647 Phase 2
0.6812 Remote Similarity NPD6637 Approved
0.681 Remote Similarity NPD7799 Discontinued
0.6772 Remote Similarity NPD5909 Discontinued
0.6757 Remote Similarity NPD7702 Clinical (unspecified phase)
0.672 Remote Similarity NPD7798 Approved
0.6693 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6693 Remote Similarity NPD1930 Approved
0.6693 Remote Similarity NPD1929 Approved
0.6692 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6691 Remote Similarity NPD7741 Discontinued
0.6667 Remote Similarity NPD7057 Phase 3
0.6667 Remote Similarity NPD7058 Phase 2
0.6641 Remote Similarity NPD2067 Discontinued
0.6641 Remote Similarity NPD164 Approved
0.6623 Remote Similarity NPD8166 Discontinued
0.6614 Remote Similarity NPD1932 Approved
0.6604 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6596 Remote Similarity NPD1876 Approved
0.6594 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6587 Remote Similarity NPD2066 Phase 3
0.6587 Remote Similarity NPD1238 Approved
0.6573 Remote Similarity NPD7084 Phase 3
0.6565 Remote Similarity NPD2329 Discontinued
0.6552 Remote Similarity NPD3764 Approved
0.655 Remote Similarity NPD8434 Phase 2
0.6541 Remote Similarity NPD5761 Phase 2
0.6541 Remote Similarity NPD5760 Phase 2
0.6529 Remote Similarity NPD8407 Phase 2
0.6522 Remote Similarity NPD3024 Approved
0.6522 Remote Similarity NPD3025 Approved
0.6519 Remote Similarity NPD2629 Approved
0.6516 Remote Similarity NPD6273 Approved
0.6512 Remote Similarity NPD1237 Approved
0.651 Remote Similarity NPD2799 Discontinued
0.651 Remote Similarity NPD7305 Phase 1
0.6507 Remote Similarity NPD8032 Phase 2
0.6506 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6504 Remote Similarity NPD1508 Approved
0.6503 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6503 Remote Similarity NPD2798 Approved
0.65 Remote Similarity NPD650 Approved
0.65 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6497 Remote Similarity NPD7458 Discontinued
0.6496 Remote Similarity NPD6065 Approved
0.6483 Remote Similarity NPD6039 Approved
0.648 Remote Similarity NPD1989 Approved
0.6471 Remote Similarity NPD4198 Discontinued
0.6467 Remote Similarity NPD2796 Approved
0.6462 Remote Similarity NPD5048 Discontinued
0.6454 Remote Similarity NPD4878 Approved
0.6452 Remote Similarity NPD5122 Clinical (unspecified phase)
0.645 Remote Similarity NPD8368 Discontinued
0.6447 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6434 Remote Similarity NPD1470 Approved
0.6429 Remote Similarity NPD3023 Approved
0.6429 Remote Similarity NPD3026 Approved
0.6424 Remote Similarity NPD2346 Discontinued
0.6424 Remote Similarity NPD2344 Approved
0.6405 Remote Similarity NPD4628 Phase 3
0.6395 Remote Similarity NPD6663 Approved
0.6392 Remote Similarity NPD3226 Approved
0.6389 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6085 Phase 2
0.638 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6357 Remote Similarity NPD3019 Approved
0.6349 Remote Similarity NPD1843 Approved
0.6345 Remote Similarity NPD5736 Approved
0.6341 Remote Similarity NPD3672 Approved
0.6341 Remote Similarity NPD3673 Approved
0.6341 Remote Similarity NPD5494 Approved
0.6335 Remote Similarity NPD7819 Suspended
0.6333 Remote Similarity NPD2567 Approved
0.6333 Remote Similarity NPD2569 Approved
0.6327 Remote Similarity NPD2313 Discontinued
0.6316 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6312 Remote Similarity NPD4879 Approved
0.6301 Remote Similarity NPD6832 Phase 2
0.6299 Remote Similarity NPD7003 Approved
0.6289 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6286 Remote Similarity NPD8435 Approved
0.6286 Remote Similarity NPD8360 Approved
0.6286 Remote Similarity NPD8361 Approved
0.6284 Remote Similarity NPD7714 Approved
0.6284 Remote Similarity NPD7715 Approved
0.6277 Remote Similarity NPD1711 Phase 2
0.6277 Remote Similarity NPD690 Clinical (unspecified phase)
0.6271 Remote Similarity NPD942 Approved
0.6269 Remote Similarity NPD1317 Discontinued
0.6268 Remote Similarity NPD1201 Approved
0.6265 Remote Similarity NPD6808 Phase 2
0.6258 Remote Similarity NPD2309 Approved
0.625 Remote Similarity NPD5926 Approved
0.625 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6241 Remote Similarity NPD2932 Approved
0.6211 Remote Similarity NPD7411 Suspended
0.6207 Remote Similarity NPD3266 Approved
0.6207 Remote Similarity NPD3267 Approved
0.619 Remote Similarity NPD1202 Approved
0.6184 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6181 Remote Similarity NPD5327 Phase 3
0.6178 Remote Similarity NPD8165 Discontinued
0.6178 Remote Similarity NPD3950 Discontinued
0.6173 Remote Similarity NPD6279 Approved
0.6173 Remote Similarity NPD6280 Approved
0.6171 Remote Similarity NPD8150 Discontinued
0.6171 Remote Similarity NPD8424 Clinical (unspecified phase)
0.617 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6165 Remote Similarity NPD6685 Approved
0.6159 Remote Similarity NPD4766 Approved
0.6149 Remote Similarity NPD6599 Discontinued
0.6142 Remote Similarity NPD1693 Approved
0.6139 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6135 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6129 Remote Similarity NPD2800 Approved
0.6114 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6111 Remote Similarity NPD1088 Approved
0.6107 Remote Similarity NPD3268 Approved
0.6098 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6098 Remote Similarity NPD1087 Approved
0.6095 Remote Similarity NPD7852 Clinical (unspecified phase)
0.609 Remote Similarity NPD7487 Discontinued
0.6087 Remote Similarity NPD1241 Discontinued
0.6087 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6087 Remote Similarity NPD2652 Approved
0.6087 Remote Similarity NPD2650 Approved
0.6078 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6078 Remote Similarity NPD1510 Phase 2
0.6077 Remote Similarity NPD8485 Approved
0.6069 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6069 Remote Similarity NPD5157 Phase 1
0.6069 Remote Similarity NPD6764 Approved
0.6069 Remote Similarity NPD5159 Phase 2
0.6069 Remote Similarity NPD6765 Approved
0.6065 Remote Similarity NPD1549 Phase 2
0.6056 Remote Similarity NPD1651 Approved
0.6051 Remote Similarity NPD3887 Approved
0.6049 Remote Similarity NPD4380 Phase 2
0.6039 Remote Similarity NPD6099 Approved
0.6039 Remote Similarity NPD6100 Approved
0.6038 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6038 Remote Similarity NPD2533 Approved
0.6038 Remote Similarity NPD2532 Approved
0.6038 Remote Similarity NPD2534 Approved
0.6031 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6029 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6028 Remote Similarity NPD2347 Approved
0.6027 Remote Similarity NPD5667 Approved
0.6027 Remote Similarity NPD2199 Approved
0.6027 Remote Similarity NPD2198 Approved
0.6026 Remote Similarity NPD4307 Phase 2
0.6026 Remote Similarity NPD2979 Phase 3
0.6024 Remote Similarity NPD3749 Approved
0.6024 Remote Similarity NPD7075 Discontinued
0.6016 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6049 Phase 2
0.6014 Remote Similarity NPD5125 Phase 3
0.6014 Remote Similarity NPD5126 Approved
0.6014 Remote Similarity NPD2345 Approved
0.6012 Remote Similarity NPD5889 Approved
0.6012 Remote Similarity NPD5890 Approved
0.6012 Remote Similarity NPD8127 Discontinued
0.6 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6 Remote Similarity NPD1552 Clinical (unspecified phase)
0.5988 Remote Similarity NPD8470 Clinical (unspecified phase)
0.5986 Remote Similarity NPD9545 Approved
0.5985 Remote Similarity NPD2196 Discontinued
0.5978 Remote Similarity NPD8486 Clinical (unspecified phase)
0.5976 Remote Similarity NPD7577 Discontinued
0.5965 Remote Similarity NPD7473 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581597
ZINC  

Physicochemical Properties

Molecular Weight:  516.29
ALogP:  2.616
MLogP:  4.54
XLogP:  7.196
# Rotatable Bonds:  13
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  38

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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