Natural Product: NPC476751

Natural Product ID:  NPC476751
Common Name:   Buxmicrophylline G
IUPAC Name:  
Synonyms:   Buxmicrophylline G
Molecular Formula:   C36H54N2O5
Standard InCHIKey:  PGSGUFFVLOKDAE-DQDJTOMWSA-N
Standard InCHI:  InChI=1S/C36H54N2O5/c1-22(38(5)6)31-25(41)19-34(4)28-12-11-27-32(2,21-39)29(14-15-35(27)20-36(28,35)17-16-33(31,34)3)37-30(42)13-9-23-8-10-26(43-7)24(40)18-23/h8-10,13,18,22,25,27-29,31,39-41H,11-12,14-17,19-21H2,1-7H3,(H,37,42)/b13-9+/t22-,25+,27?,28-,29-,31-,32-,33+,34-,35+,36-/m0/s1
Canonical SMILES:  OC[C@]1(C)[C@H](CC[C@]23C1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@H](N(C)C)C)O)C)N=C(/C=C/c1ccc(c(c1)O)OC)O
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
NPO24301 Buxus microphylla Species Buxaceae Eukaryota leaves and stems Kunming, Yunnan, China 2007-AUG PMID[19133780]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 890 nM 19133780
NPT111 Cell Line K562 Homo sapiens IC50 = 4440 nM 19133780

  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 NPC476751 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
0.7898 Intermediate Similarity NPC321502
0.7892 Intermediate Similarity NPC273358
0.7892 Intermediate Similarity NPC298647
0.7831 Intermediate Similarity NPC32017
0.7831 Intermediate Similarity NPC96930
0.7805 Intermediate Similarity NPC5462
0.7797 Intermediate Similarity NPC329969
0.7784 Intermediate Similarity NPC292206
0.7759 Intermediate Similarity NPC90984
0.7758 Intermediate Similarity NPC19862
0.7758 Intermediate Similarity NPC235195
0.773 Intermediate Similarity NPC222039
0.773 Intermediate Similarity NPC100478
0.7722 Intermediate Similarity NPC305847
0.7702 Intermediate Similarity NPC204848
0.7702 Intermediate Similarity NPC14600
0.7702 Intermediate Similarity NPC312770
0.7702 Intermediate Similarity NPC160607
0.7702 Intermediate Similarity NPC41473
0.768 Intermediate Similarity NPC302449
0.7651 Intermediate Similarity NPC271607
0.7651 Intermediate Similarity NPC280717
0.761 Intermediate Similarity NPC214869
0.7602 Intermediate Similarity NPC107602
0.7595 Intermediate Similarity NPC195749
0.7595 Intermediate Similarity NPC35961
0.7595 Intermediate Similarity NPC52029
0.758 Intermediate Similarity NPC186898
0.7562 Intermediate Similarity NPC132847
0.756 Intermediate Similarity NPC470935
0.756 Intermediate Similarity NPC471032
0.7558 Intermediate Similarity NPC147091
0.7557 Intermediate Similarity NPC124657
0.7547 Intermediate Similarity NPC114102
0.7546 Intermediate Similarity NPC299583
0.7532 Intermediate Similarity NPC155838
0.7529 Intermediate Similarity NPC27410
0.7529 Intermediate Similarity NPC52475
0.7529 Intermediate Similarity NPC145527
0.7529 Intermediate Similarity NPC205167
0.7529 Intermediate Similarity NPC208785
0.7529 Intermediate Similarity NPC127402
0.7529 Intermediate Similarity NPC166014
0.7529 Intermediate Similarity NPC470618
0.7529 Intermediate Similarity NPC470619
0.7514 Intermediate Similarity NPC210140
0.7485 Intermediate Similarity NPC18614
0.7472 Intermediate Similarity NPC66573
0.7468 Intermediate Similarity NPC153990
0.7468 Intermediate Similarity NPC251571
0.7453 Intermediate Similarity NPC325568
0.7443 Intermediate Similarity NPC324144
0.7429 Intermediate Similarity NPC226428
0.7429 Intermediate Similarity NPC249274
0.7421 Intermediate Similarity NPC277458
0.7421 Intermediate Similarity NPC307050
0.7416 Intermediate Similarity NPC306555
0.7416 Intermediate Similarity NPC474931
0.7416 Intermediate Similarity NPC117188
0.7416 Intermediate Similarity NPC205421
0.7416 Intermediate Similarity NPC81218
0.7416 Intermediate Similarity NPC12053
0.7416 Intermediate Similarity NPC158376
0.7416 Intermediate Similarity NPC145832
0.7401 Intermediate Similarity NPC136508
0.7401 Intermediate Similarity NPC253043
0.7401 Intermediate Similarity NPC134858
0.7401 Intermediate Similarity NPC477563
0.7401 Intermediate Similarity NPC78222
0.7401 Intermediate Similarity NPC212794
0.7401 Intermediate Similarity NPC255607
0.7401 Intermediate Similarity NPC13504
0.7401 Intermediate Similarity NPC306843
0.7401 Intermediate Similarity NPC96603
0.7401 Intermediate Similarity NPC3375
0.7401 Intermediate Similarity NPC196447
0.7399 Intermediate Similarity NPC205392
0.7399 Intermediate Similarity NPC105942
0.7394 Intermediate Similarity NPC477838
0.7394 Intermediate Similarity NPC477837
0.7384 Intermediate Similarity NPC275027
0.7384 Intermediate Similarity NPC26601
0.7381 Intermediate Similarity NPC327623
0.7378 Intermediate Similarity NPC193528
0.7377 Intermediate Similarity NPC99179
0.7371 Intermediate Similarity NPC476750
0.736 Intermediate Similarity NPC42549
0.736 Intermediate Similarity NPC256012
0.736 Intermediate Similarity NPC268503
0.736 Intermediate Similarity NPC250846
0.736 Intermediate Similarity NPC317272
0.736 Intermediate Similarity NPC240841
0.736 Intermediate Similarity NPC476749
0.7356 Intermediate Similarity NPC186063
0.7353 Intermediate Similarity NPC24233
0.7353 Intermediate Similarity NPC135538
0.7353 Intermediate Similarity NPC476571
0.7353 Intermediate Similarity NPC428
0.7353 Intermediate Similarity NPC246587
0.7353 Intermediate Similarity NPC147390
0.7345 Intermediate Similarity NPC233650
0.7342 Intermediate Similarity NPC29008
0.7342 Intermediate Similarity NPC266705
0.7342 Intermediate Similarity NPC228771
0.7337 Intermediate Similarity NPC307205
0.733 Intermediate Similarity NPC475780
0.7321 Intermediate Similarity NPC252133
0.731 Intermediate Similarity NPC103379
0.731 Intermediate Similarity NPC477565
0.7303 Intermediate Similarity NPC470936
0.7301 Intermediate Similarity NPC227719
0.7301 Intermediate Similarity NPC218530
0.7299 Intermediate Similarity NPC295691
0.7299 Intermediate Similarity NPC189266
0.7299 Intermediate Similarity NPC204828
0.7299 Intermediate Similarity NPC278799
0.7299 Intermediate Similarity NPC193949
0.7299 Intermediate Similarity NPC469817
0.7299 Intermediate Similarity NPC172765
0.7299 Intermediate Similarity NPC249797
0.7299 Intermediate Similarity NPC207757
0.7299 Intermediate Similarity NPC184026
0.7299 Intermediate Similarity NPC110416
0.7299 Intermediate Similarity NPC2413
0.7299 Intermediate Similarity NPC276588
0.7299 Intermediate Similarity NPC54379
0.7299 Intermediate Similarity NPC5238
0.7299 Intermediate Similarity NPC127674
0.7299 Intermediate Similarity NPC39701
0.7297 Intermediate Similarity NPC229234
0.7296 Intermediate Similarity NPC301713
0.7294 Intermediate Similarity NPC191376
0.7294 Intermediate Similarity NPC115144
0.7294 Intermediate Similarity NPC179825
0.7294 Intermediate Similarity NPC321505
0.7294 Intermediate Similarity NPC277857
0.7293 Intermediate Similarity NPC476331
0.7293 Intermediate Similarity NPC231371
0.7288 Intermediate Similarity NPC179250
0.7288 Intermediate Similarity NPC50380
0.7283 Intermediate Similarity NPC133011
0.7283 Intermediate Similarity NPC82285
0.7277 Intermediate Similarity NPC234318
0.7273 Intermediate Similarity NPC68292
0.7267 Intermediate Similarity NPC220858
0.7267 Intermediate Similarity NPC192768
0.7267 Intermediate Similarity NPC88249
0.7267 Intermediate Similarity NPC97221
0.7267 Intermediate Similarity NPC151895
0.7263 Intermediate Similarity NPC35627
0.7263 Intermediate Similarity NPC81247
0.7263 Intermediate Similarity NPC476573
0.7262 Intermediate Similarity NPC35212
0.7261 Intermediate Similarity NPC321402
0.7256 Intermediate Similarity NPC471942
0.7247 Intermediate Similarity NPC1229
0.7243 Intermediate Similarity NPC298339
0.7239 Intermediate Similarity NPC6854
0.7239 Intermediate Similarity NPC285078
0.7239 Intermediate Similarity NPC313737
0.7233 Intermediate Similarity NPC9067
0.7232 Intermediate Similarity NPC4304
0.7229 Intermediate Similarity NPC296898
0.7228 Intermediate Similarity NPC118633
0.7228 Intermediate Similarity NPC294790
0.7228 Intermediate Similarity NPC320223
0.7228 Intermediate Similarity NPC114364
0.7228 Intermediate Similarity NPC148693
0.7222 Intermediate Similarity NPC150879
0.7222 Intermediate Similarity NPC298979
0.7219 Intermediate Similarity NPC310621
0.7213 Intermediate Similarity NPC229166
0.7213 Intermediate Similarity NPC199465
0.7213 Intermediate Similarity NPC128560
0.7212 Intermediate Similarity NPC252343
0.7212 Intermediate Similarity NPC167944
0.7212 Intermediate Similarity NPC231884
0.7212 Intermediate Similarity NPC42793
0.7207 Intermediate Similarity NPC169743
0.7205 Intermediate Similarity NPC201069
0.7202 Intermediate Similarity NPC473612
0.7202 Intermediate Similarity NPC470372
0.7198 Intermediate Similarity NPC239775
0.7198 Intermediate Similarity NPC286809
0.7193 Intermediate Similarity NPC476151
0.7191 Intermediate Similarity NPC60186
0.7186 Intermediate Similarity NPC132723
0.7186 Intermediate Similarity NPC76032
0.7184 Intermediate Similarity NPC475311
0.7184 Intermediate Similarity NPC118033
0.7184 Intermediate Similarity NPC473680
0.7184 Intermediate Similarity NPC473579
0.7184 Intermediate Similarity NPC475454
0.7182 Intermediate Similarity NPC470324
0.7181 Intermediate Similarity NPC124626
0.7178 Intermediate Similarity NPC93882
0.7178 Intermediate Similarity NPC130595
0.7176 Intermediate Similarity NPC26045
0.7176 Intermediate Similarity NPC208994
0.7176 Intermediate Similarity NPC185838

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476751 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
0.7941 Intermediate Similarity NPD7832 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD7833 Phase 2
0.7941 Intermediate Similarity NPD7831 Phase 2
0.7898 Intermediate Similarity NPD3620 Phase 2
0.7898 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD2489 Approved
0.7874 Intermediate Similarity NPD27 Approved
0.7759 Intermediate Similarity NPD3051 Approved
0.7722 Intermediate Similarity NPD7313 Approved
0.7722 Intermediate Similarity NPD7311 Approved
0.7722 Intermediate Similarity NPD7312 Approved
0.7722 Intermediate Similarity NPD7310 Approved
0.7714 Intermediate Similarity NPD2969 Approved
0.7714 Intermediate Similarity NPD2970 Approved
0.768 Intermediate Similarity NPD7309 Approved
0.7636 Intermediate Similarity NPD5241 Discontinued
0.7624 Intermediate Similarity NPD4578 Approved
0.7624 Intermediate Similarity NPD4577 Approved
0.7602 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7554 Intermediate Similarity NPD7906 Approved
0.753 Intermediate Similarity NPD8131 Suspended
0.75 Intermediate Similarity NPD4663 Approved
0.747 Intermediate Similarity NPD6331 Phase 2
0.7456 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD52 Approved
0.7456 Intermediate Similarity NPD7526 Approved
0.7453 Intermediate Similarity NPD3110 Approved
0.7453 Intermediate Similarity NPD3109 Approved
0.7396 Intermediate Similarity NPD3645 Discontinued
0.7356 Intermediate Similarity NPD5773 Approved
0.7356 Intermediate Similarity NPD5772 Approved
0.7305 Intermediate Similarity NPD4237 Approved
0.7305 Intermediate Similarity NPD4236 Phase 3
0.7301 Intermediate Similarity NPD3657 Discovery
0.7287 Intermediate Similarity NPD2490 Approved
0.7287 Intermediate Similarity NPD2488 Approved
0.7262 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD3534 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD2161 Phase 2
0.7219 Intermediate Similarity NPD7910 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD6896 Approved
0.7212 Intermediate Similarity NPD6895 Approved
0.7205 Intermediate Similarity NPD2606 Approved
0.7205 Intermediate Similarity NPD2605 Approved
0.72 Intermediate Similarity NPD5722 Discontinued
0.7195 Intermediate Similarity NPD5735 Approved
0.7182 Intermediate Similarity NPD4481 Phase 3
0.7182 Intermediate Similarity NPD2898 Approved
0.7181 Intermediate Similarity NPD7243 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD2674 Phase 3
0.716 Intermediate Similarity NPD5156 Approved
0.716 Intermediate Similarity NPD5155 Approved
0.7159 Intermediate Similarity NPD6818 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7037 Approved
0.7117 Intermediate Similarity NPD3145 Approved
0.7117 Intermediate Similarity NPD3144 Approved
0.711 Intermediate Similarity NPD2122 Discontinued
0.711 Intermediate Similarity NPD4727 Phase 1
0.711 Intermediate Similarity NPD5699 Approved
0.7107 Intermediate Similarity NPD4583 Approved
0.7107 Intermediate Similarity NPD4582 Approved
0.7107 Intermediate Similarity NPD4040 Phase 1
0.7101 Intermediate Similarity NPD3638 Discontinued
0.7099 Intermediate Similarity NPD3594 Approved
0.7099 Intermediate Similarity NPD3595 Approved
0.7056 Intermediate Similarity NPD7497 Discontinued
0.7056 Intermediate Similarity NPD4002 Approved
0.7056 Intermediate Similarity NPD4004 Approved
0.7055 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7052 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD2157 Approved
0.7045 Intermediate Similarity NPD6072 Discontinued
0.7045 Intermediate Similarity NPD4773 Phase 2
0.7045 Intermediate Similarity NPD4772 Phase 2
0.7044 Intermediate Similarity NPD2232 Approved
0.7044 Intermediate Similarity NPD2233 Approved
0.7044 Intermediate Similarity NPD2230 Approved
0.7039 Intermediate Similarity NPD8070 Approved
0.7039 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD3636 Approved
0.7037 Intermediate Similarity NPD3635 Approved
0.7037 Intermediate Similarity NPD3637 Approved
0.703 Intermediate Similarity NPD2238 Phase 2
0.7029 Intermediate Similarity NPD4005 Discontinued
0.7021 Intermediate Similarity NPD8053 Approved
0.7021 Intermediate Similarity NPD8054 Approved
0.7012 Intermediate Similarity NPD6812 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5177 Phase 3
0.7 Intermediate Similarity NPD5327 Phase 3
0.7 Intermediate Similarity NPD3060 Approved
0.6994 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6981 Remote Similarity NPD3092 Approved
0.6981 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6981 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6975 Remote Similarity NPD4624 Approved
0.6966 Remote Similarity NPD2978 Approved
0.6966 Remote Similarity NPD2977 Approved
0.6964 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6964 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6962 Remote Similarity NPD2668 Approved
0.6962 Remote Similarity NPD2667 Approved
0.6957 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6954 Remote Similarity NPD2493 Approved
0.6954 Remote Similarity NPD2494 Approved
0.6946 Remote Similarity NPD6353 Approved
0.6943 Remote Similarity NPD3091 Approved
0.6941 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6936 Remote Similarity NPD2421 Approved
0.6936 Remote Similarity NPD2420 Approved
0.6928 Remote Similarity NPD4140 Approved
0.6927 Remote Similarity NPD7047 Phase 3
0.6923 Remote Similarity NPD8127 Discontinued
0.6914 Remote Similarity NPD3094 Phase 2
0.6909 Remote Similarity NPD5109 Approved
0.6909 Remote Similarity NPD5110 Phase 2
0.6909 Remote Similarity NPD5718 Phase 2
0.6909 Remote Similarity NPD5111 Phase 2
0.6904 Remote Similarity NPD4580 Approved
0.6901 Remote Similarity NPD4162 Approved
0.6897 Remote Similarity NPD4584 Approved
0.6897 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4123 Phase 3
0.6894 Remote Similarity NPD1669 Approved
0.689 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6071 Discontinued
0.6879 Remote Similarity NPD7124 Phase 2
0.6878 Remote Similarity NPD2968 Approved
0.6878 Remote Similarity NPD2971 Approved
0.6869 Remote Similarity NPD3450 Approved
0.6869 Remote Similarity NPD3452 Approved
0.6863 Remote Similarity NPD7827 Phase 1
0.6854 Remote Similarity NPD6677 Suspended
0.6845 Remote Similarity NPD4097 Suspended
0.6845 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6063 Approved
0.6833 Remote Similarity NPD2563 Approved
0.6833 Remote Similarity NPD2560 Approved
0.6829 Remote Similarity NPD1712 Approved
0.6826 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6821 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6816 Remote Similarity NPD5714 Approved
0.6805 Remote Similarity NPD6111 Discontinued
0.6793 Remote Similarity NPD7315 Approved
0.679 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6784 Remote Similarity NPD4725 Approved
0.6784 Remote Similarity NPD4726 Approved
0.6784 Remote Similarity NPD4721 Approved
0.6782 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6768 Remote Similarity NPD6584 Phase 3
0.6766 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6765 Remote Similarity NPD4108 Discontinued
0.6763 Remote Similarity NPD4110 Phase 3
0.6763 Remote Similarity NPD5754 Discontinued
0.6763 Remote Similarity NPD4109 Clinical (unspecified phase)
0.676 Remote Similarity NPD7438 Suspended
0.6753 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6751 Remote Similarity NPD2974 Approved
0.6751 Remote Similarity NPD2973 Approved
0.6751 Remote Similarity NPD2975 Approved
0.675 Remote Similarity NPD3095 Discontinued
0.6748 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6747 Remote Similarity NPD3027 Phase 3
0.6744 Remote Similarity NPD7153 Discontinued
0.6726 Remote Similarity NPD6346 Approved
0.6722 Remote Similarity NPD7298 Approved
0.6705 Remote Similarity NPD6419 Discontinued
0.6705 Remote Similarity NPD7020 Approved
0.6705 Remote Similarity NPD7019 Approved
0.6705 Remote Similarity NPD7446 Clinical (unspecified phase)
0.6705 Remote Similarity NPD4739 Approved
0.6704 Remote Similarity NPD4678 Approved
0.6704 Remote Similarity NPD7028 Phase 2
0.6704 Remote Similarity NPD4675 Approved
0.6704 Remote Similarity NPD5713 Approved
0.6703 Remote Similarity NPD4010 Discontinued
0.6702 Remote Similarity NPD8156 Discontinued
0.6702 Remote Similarity NPD6042 Phase 2
0.6702 Remote Similarity NPD42 Phase 2
0.6687 Remote Similarity NPD4093 Discontinued
0.6686 Remote Similarity NPD5763 Approved
0.6686 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6686 Remote Similarity NPD5762 Approved
0.6685 Remote Similarity NPD4666 Phase 3
0.6667 Remote Similarity NPD1753 Discontinued
0.6667 Remote Similarity NPD7905 Discontinued
0.6667 Remote Similarity NPD1423 Approved
0.6667 Remote Similarity NPD8051 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2491 Approved
0.6667 Remote Similarity NPD6873 Phase 2
0.6667 Remote Similarity NPD8166 Discontinued
0.6651 Remote Similarity NPD6997 Phase 2
0.6649 Remote Similarity NPD8252 Approved
0.6649 Remote Similarity NPD8251 Approved
0.6649 Remote Similarity NPD8099 Discontinued
0.6649 Remote Similarity NPD6620 Discovery
0.6649 Remote Similarity NPD7493 Clinical (unspecified phase)
0.6647 Remote Similarity NPD3167 Approved
0.6647 Remote Similarity NPD3164 Approved

Structure

External Identifiers

PubChem CID   45267062
ChEMBL   CHEMBL555461
ZINC  

Physicochemical Properties

Molecular Weight:  594.40
ALogP:  -0.6977
MLogP:  4.65
XLogP:  7.383
# Rotatable Bonds:  18
Polar Surface Area:  105.75
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  6
# Heavy Atoms:  43

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