Natural Product: NPC108826

Natural Product ID:  NPC108826
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H32N2O10
Standard InCHIKey:  ZXOASSJPZSDCOJ-JDVSSZFKSA-N
Standard InCHI:  InChI=1S/C27H32N2O10/c1-34-3-2-11-7-29-15-6-27-18(29)4-12(11)13(15)9-35-26(27)28-14-5-16-23(37-10-36-16)24(19(14)27)39-25-22(33)21(32)20(31)17(8-30)38-25/h2,5,12-13,15,17-18,20-22,25,30-33H,3-4,6-10H2,1H3/b11-2+/t12-,13-,15-,17+,18-,20+,21-,22+,25-,27-/m0/s1
Canonical SMILES:  COC/C=C/1CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(c2)OCO1)OC4
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
NPO4208 Gardneria ovata Species Loganiaceae Eukaryota Aerial parts PMID[21425787]
NPO4208 Gardneria ovata Species Loganiaceae Eukaryota PMID[21425787]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 21425787
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 21425787
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 21425787
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 21425787
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 21425787

  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 NPC108826 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
0.9436 High Similarity NPC168250
0.89 High Similarity NPC317709
0.89 High Similarity NPC329329
0.8492 Intermediate Similarity NPC272706
0.805 Intermediate Similarity NPC217294
0.791 Intermediate Similarity NPC9867
0.7889 Intermediate Similarity NPC98197
0.775 Intermediate Similarity NPC15919
0.7739 Intermediate Similarity NPC187678
0.7711 Intermediate Similarity NPC244554
0.7677 Intermediate Similarity NPC311991
0.765 Intermediate Similarity NPC49353
0.7588 Intermediate Similarity NPC75958
0.7559 Intermediate Similarity NPC159101
0.755 Intermediate Similarity NPC65403
0.7512 Intermediate Similarity NPC228040
0.7487 Intermediate Similarity NPC100566
0.7475 Intermediate Similarity NPC180306
0.7464 Intermediate Similarity NPC24260
0.7444 Intermediate Similarity NPC10653
0.7444 Intermediate Similarity NPC318525
0.7402 Intermediate Similarity NPC118633
0.7402 Intermediate Similarity NPC294790
0.7402 Intermediate Similarity NPC148693
0.7401 Intermediate Similarity NPC248903
0.74 Intermediate Similarity NPC181653
0.74 Intermediate Similarity NPC190332
0.7389 Intermediate Similarity NPC304675
0.7379 Intermediate Similarity NPC299990
0.7379 Intermediate Similarity NPC73492
0.7378 Intermediate Similarity NPC71539
0.7378 Intermediate Similarity NPC250960
0.7376 Intermediate Similarity NPC470739
0.7376 Intermediate Similarity NPC225597
0.7376 Intermediate Similarity NPC477640
0.7363 Intermediate Similarity NPC158148
0.7363 Intermediate Similarity NPC290759
0.7363 Intermediate Similarity NPC82533
0.7363 Intermediate Similarity NPC266176
0.7357 Intermediate Similarity NPC26928
0.7356 Intermediate Similarity NPC477186
0.7353 Intermediate Similarity NPC237044
0.734 Intermediate Similarity NPC2314
0.7337 Intermediate Similarity NPC320104
0.7336 Intermediate Similarity NPC127178
0.7327 Intermediate Similarity NPC474475
0.7317 Intermediate Similarity NPC474325
0.7301 Intermediate Similarity NPC148124
0.7282 Intermediate Similarity NPC474745
0.7281 Intermediate Similarity NPC266994
0.7277 Intermediate Similarity NPC475686
0.7277 Intermediate Similarity NPC58766
0.7273 Intermediate Similarity NPC475919
0.7273 Intermediate Similarity NPC474661
0.7269 Intermediate Similarity NPC474077
0.7268 Intermediate Similarity NPC474470
0.7264 Intermediate Similarity NPC476002
0.7264 Intermediate Similarity NPC29472
0.726 Intermediate Similarity NPC475981
0.726 Intermediate Similarity NPC474746
0.7257 Intermediate Similarity NPC99724
0.7256 Intermediate Similarity NPC475654
0.7236 Intermediate Similarity NPC4304
0.723 Intermediate Similarity NPC162653
0.7228 Intermediate Similarity NPC252960
0.7228 Intermediate Similarity NPC310894
0.7217 Intermediate Similarity NPC74216
0.7204 Intermediate Similarity NPC206900
0.7204 Intermediate Similarity NPC281581
0.72 Intermediate Similarity NPC70172
0.7196 Intermediate Similarity NPC472191
0.7192 Intermediate Similarity NPC204908
0.7192 Intermediate Similarity NPC83198
0.719 Intermediate Similarity NPC230098
0.7184 Intermediate Similarity NPC1291
0.7184 Intermediate Similarity NPC115343
0.7177 Intermediate Similarity NPC167116
0.7177 Intermediate Similarity NPC254441
0.7177 Intermediate Similarity NPC274716
0.7171 Intermediate Similarity NPC232386
0.7171 Intermediate Similarity NPC289743
0.7171 Intermediate Similarity NPC152680
0.7171 Intermediate Similarity NPC190783
0.7171 Intermediate Similarity NPC110374
0.717 Intermediate Similarity NPC475597
0.717 Intermediate Similarity NPC473716
0.7164 Intermediate Similarity NPC218614
0.7162 Intermediate Similarity NPC82541
0.715 Intermediate Similarity NPC97072
0.715 Intermediate Similarity NPC215829
0.7143 Intermediate Similarity NPC474324
0.7143 Intermediate Similarity NPC57812
0.7136 Intermediate Similarity NPC302001
0.713 Intermediate Similarity NPC159815
0.7129 Intermediate Similarity NPC223690
0.7129 Intermediate Similarity NPC217748
0.7129 Intermediate Similarity NPC271013
0.7129 Intermediate Similarity NPC251735
0.7129 Intermediate Similarity NPC290582
0.7129 Intermediate Similarity NPC30779
0.7129 Intermediate Similarity NPC42663
0.7129 Intermediate Similarity NPC311973
0.7129 Intermediate Similarity NPC279228
0.7129 Intermediate Similarity NPC49075
0.7129 Intermediate Similarity NPC290005
0.7129 Intermediate Similarity NPC239824
0.7129 Intermediate Similarity NPC104196
0.7129 Intermediate Similarity NPC24465
0.7129 Intermediate Similarity NPC90998
0.7129 Intermediate Similarity NPC8836
0.7129 Intermediate Similarity NPC285931
0.7129 Intermediate Similarity NPC222661
0.7129 Intermediate Similarity NPC229373
0.7129 Intermediate Similarity NPC182052
0.7129 Intermediate Similarity NPC7715
0.7129 Intermediate Similarity NPC181796
0.7129 Intermediate Similarity NPC15414
0.7129 Intermediate Similarity NPC185639
0.7129 Intermediate Similarity NPC328155
0.7129 Intermediate Similarity NPC275132
0.7129 Intermediate Similarity NPC54654
0.7129 Intermediate Similarity NPC258657
0.7123 Intermediate Similarity NPC470484
0.7123 Intermediate Similarity NPC14339
0.7109 Intermediate Similarity NPC214116
0.7109 Intermediate Similarity NPC65312
0.7109 Intermediate Similarity NPC212237
0.7109 Intermediate Similarity NPC139783
0.7109 Intermediate Similarity NPC116465
0.7108 Intermediate Similarity NPC475845
0.7108 Intermediate Similarity NPC182257
0.7105 Intermediate Similarity NPC46259
0.7105 Intermediate Similarity NPC128476
0.7103 Intermediate Similarity NPC471113
0.7094 Intermediate Similarity NPC198741
0.7094 Intermediate Similarity NPC13916
0.7094 Intermediate Similarity NPC264850
0.7089 Intermediate Similarity NPC475754
0.7087 Intermediate Similarity NPC41376
0.7087 Intermediate Similarity NPC129518
0.7087 Intermediate Similarity NPC12424
0.7087 Intermediate Similarity NPC251580
0.7081 Intermediate Similarity NPC286119
0.7081 Intermediate Similarity NPC474607
0.7075 Intermediate Similarity NPC275680
0.7075 Intermediate Similarity NPC22115
0.7073 Intermediate Similarity NPC474708
0.7062 Intermediate Similarity NPC16357
0.7062 Intermediate Similarity NPC95426
0.7062 Intermediate Similarity NPC302245
0.7056 Intermediate Similarity NPC203972
0.7054 Intermediate Similarity NPC477396
0.705 Intermediate Similarity NPC129603
0.7048 Intermediate Similarity NPC474650
0.7044 Intermediate Similarity NPC276944
0.7044 Intermediate Similarity NPC232514
0.7044 Intermediate Similarity NPC238530
0.7044 Intermediate Similarity NPC247972
0.7042 Intermediate Similarity NPC477393
0.7042 Intermediate Similarity NPC28510
0.7039 Intermediate Similarity NPC76682
0.7039 Intermediate Similarity NPC317439
0.7039 Intermediate Similarity NPC276890
0.7039 Intermediate Similarity NPC227060
0.7039 Intermediate Similarity NPC198498
0.7039 Intermediate Similarity NPC63646
0.7039 Intermediate Similarity NPC115284
0.7039 Intermediate Similarity NPC149090
0.7039 Intermediate Similarity NPC317145
0.7039 Intermediate Similarity NPC19520
0.7039 Intermediate Similarity NPC10908
0.7039 Intermediate Similarity NPC470821
0.7037 Intermediate Similarity NPC234318
0.7035 Intermediate Similarity NPC78733
0.7032 Intermediate Similarity NPC311357
0.7023 Intermediate Similarity NPC85381
0.7019 Intermediate Similarity NPC293093
0.7019 Intermediate Similarity NPC283999
0.7014 Intermediate Similarity NPC80472
0.7009 Intermediate Similarity NPC191132
0.7009 Intermediate Similarity NPC318805
0.7009 Intermediate Similarity NPC60295
0.7009 Intermediate Similarity NPC41122
0.7009 Intermediate Similarity NPC63152
0.7009 Intermediate Similarity NPC204970
0.7 Intermediate Similarity NPC234392
0.7 Intermediate Similarity NPC146288
0.7 Intermediate Similarity NPC31311
0.6995 Remote Similarity NPC312531
0.6995 Remote Similarity NPC296742
0.6981 Remote Similarity NPC249996
0.698 Remote Similarity NPC249274
0.698 Remote Similarity NPC205167
0.6979 Remote Similarity NPC476429
0.6976 Remote Similarity NPC304846
0.6967 Remote Similarity NPC248642
0.6965 Remote Similarity NPC315707
0.6965 Remote Similarity NPC65490
0.6965 Remote Similarity NPC235628
0.6965 Remote Similarity NPC148014

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC108826 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
0.7488 Intermediate Similarity NPD2845 Phase 2
0.7488 Intermediate Similarity NPD2843 Phase 2
0.7316 Intermediate Similarity NPD6625 Approved
0.7299 Intermediate Similarity NPD7125 Discontinued
0.723 Intermediate Similarity NPD5582 Discontinued
0.7178 Intermediate Similarity NPD6071 Discontinued
0.7129 Intermediate Similarity NPD8053 Approved
0.7129 Intermediate Similarity NPD8054 Approved
0.7094 Intermediate Similarity NPD3051 Approved
0.7087 Intermediate Similarity NPD8156 Discontinued
0.7083 Intermediate Similarity NPD6877 Discontinued
0.7059 Intermediate Similarity NPD2970 Approved
0.7059 Intermediate Similarity NPD2969 Approved
0.7039 Intermediate Similarity NPD8099 Discontinued
0.7039 Intermediate Similarity NPD8251 Approved
0.7039 Intermediate Similarity NPD8252 Approved
0.7028 Intermediate Similarity NPD7906 Approved
0.7 Intermediate Similarity NPD5772 Approved
0.7 Intermediate Similarity NPD5773 Approved
0.6986 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6985 Remote Similarity NPD4772 Phase 2
0.6985 Remote Similarity NPD4773 Phase 2
0.698 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6965 Remote Similarity NPD2563 Approved
0.6965 Remote Similarity NPD2560 Approved
0.6948 Remote Similarity NPD6842 Approved
0.6948 Remote Similarity NPD6841 Approved
0.6948 Remote Similarity NPD6843 Phase 3
0.6942 Remote Similarity NPD2489 Approved
0.6942 Remote Similarity NPD27 Approved
0.6942 Remote Similarity NPD6365 Clinical (unspecified phase)
0.6919 Remote Similarity NPD7310 Approved
0.6919 Remote Similarity NPD7311 Approved
0.6919 Remote Similarity NPD7313 Approved
0.6919 Remote Similarity NPD7312 Approved
0.6901 Remote Similarity NPD4663 Approved
0.6893 Remote Similarity NPD2215 Approved
0.6893 Remote Similarity NPD2216 Approved
0.6887 Remote Similarity NPD7309 Approved
0.6852 Remote Similarity NPD7296 Approved
0.6852 Remote Similarity NPD3633 Approved
0.6852 Remote Similarity NPD3634 Approved
0.685 Remote Similarity NPD3296 Phase 1
0.684 Remote Similarity NPD4578 Approved
0.684 Remote Similarity NPD4577 Approved
0.6827 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6804 Remote Similarity NPD4605 Approved
0.6804 Remote Similarity NPD4604 Approved
0.678 Remote Similarity NPD4796 Discontinued
0.6779 Remote Similarity NPD4481 Phase 3
0.6761 Remote Similarity NPD6503 Clinical (unspecified phase)
0.6754 Remote Similarity NPD7827 Phase 1
0.6743 Remote Similarity NPD5150 Phase 2
0.6742 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6736 Remote Similarity NPD6723 Discontinued
0.6733 Remote Similarity NPD7956 Approved
0.6733 Remote Similarity NPD7955 Approved
0.6727 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6726 Remote Similarity NPD5005 Approved
0.6726 Remote Similarity NPD5006 Approved
0.6716 Remote Similarity NPD6063 Approved
0.6715 Remote Similarity NPD3984 Clinical (unspecified phase)
0.6715 Remote Similarity NPD4986 Clinical (unspecified phase)
0.6715 Remote Similarity NPD3983 Phase 3
0.6713 Remote Similarity NPD7243 Clinical (unspecified phase)
0.6711 Remote Similarity NPD4206 Approved
0.67 Remote Similarity NPD2122 Discontinued
0.6683 Remote Similarity NPD19 Approved
0.6683 Remote Similarity NPD1742 Approved
0.6683 Remote Similarity NPD5617 Suspended
0.6683 Remote Similarity NPD1743 Approved
0.6667 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6627 Remote Similarity NPD8461 Discontinued
0.6623 Remote Similarity NPD7559 Phase 2
0.6622 Remote Similarity NPD6669 Phase 2
0.6609 Remote Similarity NPD3816 Phase 1
0.6609 Remote Similarity NPD3815 Phase 1
0.6603 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6602 Remote Similarity NPD7803 Approved
0.6602 Remote Similarity NPD6788 Approved
0.6601 Remote Similarity NPD4675 Approved
0.6601 Remote Similarity NPD4678 Approved
0.66 Remote Similarity NPD4584 Approved
0.6595 Remote Similarity NPD7047 Phase 3
0.6585 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6584 Remote Similarity NPD4846 Phase 2
0.6575 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6574 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6567 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6567 Remote Similarity NPD7526 Approved
0.6567 Remote Similarity NPD52 Approved
0.6561 Remote Similarity NPD4771 Phase 2
0.6547 Remote Similarity NPD4420 Approved
0.6535 Remote Similarity NPD7263 Phase 2
0.653 Remote Similarity NPD7630 Phase 3
0.653 Remote Similarity NPD3408 Clinical (unspecified phase)
0.653 Remote Similarity NPD7628 Phase 3
0.653 Remote Similarity NPD7629 Clinical (unspecified phase)
0.6529 Remote Similarity NPD6494 Phase 2
0.6522 Remote Similarity NPD5645 Phase 3
0.6518 Remote Similarity NPD6874 Approved
0.6517 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6516 Remote Similarity NPD6046 Clinical (unspecified phase)
0.6514 Remote Similarity NPD4951 Discontinued
0.6511 Remote Similarity NPD5519 Discontinued
0.6507 Remote Similarity NPD5658 Approved
0.6502 Remote Similarity NPD2974 Approved
0.6502 Remote Similarity NPD2973 Approved
0.6502 Remote Similarity NPD2975 Approved
0.6498 Remote Similarity NPD6997 Phase 2
0.649 Remote Similarity NPD5604 Discontinued
0.649 Remote Similarity NPD4055 Discovery
0.6489 Remote Similarity NPD4580 Approved
0.6485 Remote Similarity NPD7224 Discontinued
0.6485 Remote Similarity NPD7223 Discontinued
0.6482 Remote Similarity NPD8492 Approved
0.6481 Remote Similarity NPD5902 Approved
0.6481 Remote Similarity NPD5903 Approved
0.6476 Remote Similarity NPD6107 Approved
0.6471 Remote Similarity NPD4740 Approved
0.6471 Remote Similarity NPD4005 Discontinued
0.6471 Remote Similarity NPD5811 Approved
0.6465 Remote Similarity NPD7007 Discovery
0.6463 Remote Similarity NPD7222 Phase 2
0.646 Remote Similarity NPD2494 Approved
0.646 Remote Similarity NPD3450 Approved
0.646 Remote Similarity NPD3452 Approved
0.646 Remote Similarity NPD2493 Approved
0.6456 Remote Similarity NPD7298 Approved
0.6452 Remote Similarity NPD7281 Phase 3
0.6452 Remote Similarity NPD7280 Phase 3
0.6448 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6447 Remote Similarity NPD2161 Phase 2
0.6447 Remote Similarity NPD4582 Approved
0.6447 Remote Similarity NPD4583 Approved
0.6445 Remote Similarity NPD7708 Approved
0.6444 Remote Similarity NPD3837 Clinical (unspecified phase)
0.6444 Remote Similarity NPD8095 Phase 1
0.6441 Remote Similarity NPD7262 Phase 1
0.6441 Remote Similarity NPD2899 Discontinued
0.6438 Remote Similarity NPD3119 Phase 1
0.6438 Remote Similarity NPD3120 Approved
0.6432 Remote Similarity NPD3515 Approved
0.6432 Remote Similarity NPD3516 Approved
0.6425 Remote Similarity NPD2977 Approved
0.6425 Remote Similarity NPD2488 Approved
0.6425 Remote Similarity NPD2978 Approved
0.6425 Remote Similarity NPD2490 Approved
0.6422 Remote Similarity NPD814 Clinical (unspecified phase)
0.642 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6418 Remote Similarity NPD7124 Phase 2
0.6414 Remote Similarity NPD1375 Discontinued
0.6414 Remote Similarity NPD5930 Phase 3
0.6409 Remote Similarity NPD3349 Phase 2
0.6406 Remote Similarity NPD7549 Discontinued
0.6404 Remote Similarity NPD4002 Approved
0.6404 Remote Similarity NPD7064 Clinical (unspecified phase)
0.6404 Remote Similarity NPD4004 Approved
0.6402 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6402 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6396 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6396 Remote Similarity NPD3601 Discontinued
0.6396 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6393 Remote Similarity NPD7558 Phase 2
0.6391 Remote Similarity NPD7452 Approved
0.6391 Remote Similarity NPD7453 Approved
0.6389 Remote Similarity NPD8153 Approved
0.6389 Remote Similarity NPD8367 Approved
0.6389 Remote Similarity NPD8152 Approved
0.6389 Remote Similarity NPD6996 Clinical (unspecified phase)
0.6387 Remote Similarity NPD7805 Phase 3
0.6383 Remote Similarity NPD5562 Approved
0.6383 Remote Similarity NPD5561 Approved
0.6379 Remote Similarity NPD8067 Phase 3
0.6377 Remote Similarity NPD3384 Approved
0.6377 Remote Similarity NPD3382 Approved
0.6377 Remote Similarity NPD3383 Approved
0.6376 Remote Similarity NPD4122 Approved
0.6376 Remote Similarity NPD32 Approved
0.6376 Remote Similarity NPD4034 Approved
0.6376 Remote Similarity NPD4037 Approved
0.6376 Remote Similarity NPD2968 Approved
0.6376 Remote Similarity NPD31 Approved
0.6376 Remote Similarity NPD4035 Approved
0.6376 Remote Similarity NPD4033 Approved
0.6376 Remote Similarity NPD4039 Approved
0.6376 Remote Similarity NPD2971 Approved
0.6376 Remote Similarity NPD4036 Approved
0.6376 Remote Similarity NPD4038 Approved
0.6371 Remote Similarity NPD3763 Approved
0.6368 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6356 Remote Similarity NPD6034 Phase 2
0.6356 Remote Similarity NPD6284 Clinical (unspecified phase)
0.6355 Remote Similarity NPD5938 Phase 3
0.6355 Remote Similarity NPD7019 Approved
0.6355 Remote Similarity NPD1424 Approved
0.6355 Remote Similarity NPD7020 Approved
0.6355 Remote Similarity NPD4123 Phase 3
0.6352 Remote Similarity NPD4885 Approved
0.6351 Remote Similarity NPD7201 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   54583045
ChEMBL   CHEMBL1782230
ZINC  

Physicochemical Properties

Molecular Weight:  544.21
ALogP:  -2.6674
MLogP:  3.11
XLogP:  -1.129
# Rotatable Bonds:  10
Polar Surface Area:  151.9
# H-Bond Aceptor:  9
# H-Bond Donor:  4
# Rings:  6
# 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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