Natural Product: NPC124776

Natural Product ID:  NPC124776
Common Name:   Purpuroine F
IUPAC Name:   (2R)-3-(3,5-diiodo-4-methoxyphenyl)-2-(trimethylazaniumyl)propanoate
Synonyms:   Purpuroine F
Molecular Formula:   C13H17I2NO3
Standard InCHIKey:  KUAOAGSKKMAQQJ-LLVKDONJSA-N
Standard InCHI:  InChI=1S/C13H17I2NO3/c1-16(2,3)11(13(17)18)7-8-5-9(14)12(19-4)10(15)6-8/h5-6,11H,7H2,1-4H3/t11-/m1/s1
Canonical SMILES:  COc1c(I)cc(cc1I)C[C@@H]([N+](C)(C)C)C(=O)[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
NPO9305 Iotrochota purpurea Species Iotrochotidae Eukaryota PMID[23131412]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1371 Individual Protein Cyclin-dependent kinase 2 Homo sapiens IC50 > 50 ug/ml 22406153
NPT13 Individual Protein Tyrosine-protein kinase LCK Homo sapiens IC50 = 7.17 ug/ml 16413779
NPT831 Individual Protein Serine/threonine-protein kinase PLK1 Homo sapiens IC50 = 4.52 ug/ml 15974609

  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 NPC124776 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
0.8931 High Similarity NPC40321
0.878 High Similarity NPC56634
0.8444 Intermediate Similarity NPC470709
0.8195 Intermediate Similarity NPC470392
0.7953 Intermediate Similarity NPC317784
0.7953 Intermediate Similarity NPC142638
0.7868 Intermediate Similarity NPC243404
0.7851 Intermediate Similarity NPC1065
0.7842 Intermediate Similarity NPC259800
0.7842 Intermediate Similarity NPC318984
0.7842 Intermediate Similarity NPC318028
0.7842 Intermediate Similarity NPC197239
0.7842 Intermediate Similarity NPC317741
0.7842 Intermediate Similarity NPC328137
0.7842 Intermediate Similarity NPC241086
0.7842 Intermediate Similarity NPC326860
0.7842 Intermediate Similarity NPC282087
0.7752 Intermediate Similarity NPC239697
0.771 Intermediate Similarity NPC142577
0.7661 Intermediate Similarity NPC234639
0.7655 Intermediate Similarity NPC324081
0.7615 Intermediate Similarity NPC319950
0.7603 Intermediate Similarity NPC298224
0.7581 Intermediate Similarity NPC97811
0.7563 Intermediate Similarity NPC322598
0.7556 Intermediate Similarity NPC476353
0.7541 Intermediate Similarity NPC38209
0.752 Intermediate Similarity NPC259554
0.7519 Intermediate Similarity NPC281686
0.7519 Intermediate Similarity NPC106551
0.7519 Intermediate Similarity NPC188867
0.7517 Intermediate Similarity NPC9373
0.75 Intermediate Similarity NPC296712
0.7483 Intermediate Similarity NPC66518
0.7483 Intermediate Similarity NPC214239
0.7482 Intermediate Similarity NPC266425
0.7464 Intermediate Similarity NPC45191
0.7424 Intermediate Similarity NPC321133
0.7422 Intermediate Similarity NPC26524
0.7422 Intermediate Similarity NPC109241
0.7397 Intermediate Similarity NPC189908
0.7361 Intermediate Similarity NPC204546
0.7339 Intermediate Similarity NPC42383
0.7339 Intermediate Similarity NPC473855
0.7339 Intermediate Similarity NPC476198
0.7319 Intermediate Similarity NPC283079
0.7313 Intermediate Similarity NPC27581
0.7303 Intermediate Similarity NPC287757
0.7303 Intermediate Similarity NPC319320
0.7273 Intermediate Similarity NPC293424
0.726 Intermediate Similarity NPC81026
0.7254 Intermediate Similarity NPC196708
0.7244 Intermediate Similarity NPC473502
0.7239 Intermediate Similarity NPC326079
0.7226 Intermediate Similarity NPC472923
0.72 Intermediate Similarity NPC238115
0.7194 Intermediate Similarity NPC478147
0.7192 Intermediate Similarity NPC266741
0.7185 Intermediate Similarity NPC474862
0.7176 Intermediate Similarity NPC220540
0.7176 Intermediate Similarity NPC51345
0.7174 Intermediate Similarity NPC218323
0.7153 Intermediate Similarity NPC194359
0.7153 Intermediate Similarity NPC225745
0.7153 Intermediate Similarity NPC28641
0.7152 Intermediate Similarity NPC196091
0.7143 Intermediate Similarity NPC205502
0.7132 Intermediate Similarity NPC23332
0.7132 Intermediate Similarity NPC269340
0.7132 Intermediate Similarity NPC298486
0.7132 Intermediate Similarity NPC21890
0.7124 Intermediate Similarity NPC56635
0.7114 Intermediate Similarity NPC132771
0.7101 Intermediate Similarity NPC320242
0.7097 Intermediate Similarity NPC307425
0.7092 Intermediate Similarity NPC257390
0.7092 Intermediate Similarity NPC70485
0.709 Intermediate Similarity NPC43275
0.7089 Intermediate Similarity NPC186617
0.7087 Intermediate Similarity NPC186469
0.7086 Intermediate Similarity NPC470088
0.7075 Intermediate Similarity NPC908
0.7075 Intermediate Similarity NPC138438
0.7071 Intermediate Similarity NPC325651
0.7059 Intermediate Similarity NPC26285
0.7054 Intermediate Similarity NPC183648
0.7054 Intermediate Similarity NPC473809
0.7047 Intermediate Similarity NPC17760
0.7045 Intermediate Similarity NPC322358
0.7044 Intermediate Similarity NPC473693
0.7044 Intermediate Similarity NPC471568
0.7042 Intermediate Similarity NPC88667
0.7042 Intermediate Similarity NPC244866
0.7042 Intermediate Similarity NPC118419
0.704 Intermediate Similarity NPC179686
0.7039 Intermediate Similarity NPC39431
0.7016 Intermediate Similarity NPC107101
0.7014 Intermediate Similarity NPC180647
0.7014 Intermediate Similarity NPC109580
0.7008 Intermediate Similarity NPC176971
0.7008 Intermediate Similarity NPC326447
0.7006 Intermediate Similarity NPC158900
0.7 Intermediate Similarity NPC166837
0.7 Intermediate Similarity NPC233238
0.7 Intermediate Similarity NPC321956
0.6994 Remote Similarity NPC475421
0.6993 Remote Similarity NPC132308
0.6992 Remote Similarity NPC19290
0.6992 Remote Similarity NPC470860
0.6984 Remote Similarity NPC109637
0.6984 Remote Similarity NPC2518
0.6984 Remote Similarity NPC283546
0.6981 Remote Similarity NPC469505
0.6974 Remote Similarity NPC469539
0.6974 Remote Similarity NPC469540
0.6966 Remote Similarity NPC307682
0.6966 Remote Similarity NPC106606
0.6963 Remote Similarity NPC264976
0.6963 Remote Similarity NPC61779
0.6957 Remote Similarity NPC473942
0.6957 Remote Similarity NPC211218
0.6953 Remote Similarity NPC151530
0.6953 Remote Similarity NPC157473
0.6947 Remote Similarity NPC199462
0.694 Remote Similarity NPC120075
0.694 Remote Similarity NPC469954
0.6939 Remote Similarity NPC189724
0.6939 Remote Similarity NPC212850
0.6939 Remote Similarity NPC83289
0.6937 Remote Similarity NPC474858
0.6934 Remote Similarity NPC194416
0.6934 Remote Similarity NPC177291
0.6933 Remote Similarity NPC469978
0.6929 Remote Similarity NPC305717
0.6929 Remote Similarity NPC67043
0.6929 Remote Similarity NPC128730
0.6929 Remote Similarity NPC473393
0.6923 Remote Similarity NPC231251
0.6923 Remote Similarity NPC25067
0.6923 Remote Similarity NPC88868
0.6917 Remote Similarity NPC188907
0.6917 Remote Similarity NPC71853
0.6912 Remote Similarity NPC263835
0.6906 Remote Similarity NPC95733
0.6906 Remote Similarity NPC62101
0.6901 Remote Similarity NPC160193
0.6899 Remote Similarity NPC146530
0.6899 Remote Similarity NPC31274
0.6899 Remote Similarity NPC291837
0.6897 Remote Similarity NPC6570
0.6897 Remote Similarity NPC11147
0.6884 Remote Similarity NPC116562
0.688 Remote Similarity NPC289381
0.688 Remote Similarity NPC155847
0.6879 Remote Similarity NPC172403
0.6879 Remote Similarity NPC161593
0.6879 Remote Similarity NPC145888
0.6879 Remote Similarity NPC16031
0.6879 Remote Similarity NPC280736
0.6875 Remote Similarity NPC325568
0.6875 Remote Similarity NPC169766
0.687 Remote Similarity NPC57879
0.6867 Remote Similarity NPC470903
0.6867 Remote Similarity NPC167763
0.6867 Remote Similarity NPC470112
0.6857 Remote Similarity NPC136112
0.6857 Remote Similarity NPC173608
0.6857 Remote Similarity NPC141739
0.6857 Remote Similarity NPC110131
0.6857 Remote Similarity NPC29477
0.6857 Remote Similarity NPC280767
0.6855 Remote Similarity NPC175298
0.6855 Remote Similarity NPC469479
0.6853 Remote Similarity NPC326966
0.6849 Remote Similarity NPC313694
0.6849 Remote Similarity NPC242159
0.6835 Remote Similarity NPC328267
0.6835 Remote Similarity NPC255253
0.6833 Remote Similarity NPC259134
0.6833 Remote Similarity NPC177844
0.6833 Remote Similarity NPC99886
0.6833 Remote Similarity NPC8002
0.6828 Remote Similarity NPC470441
0.6824 Remote Similarity NPC251439
0.6815 Remote Similarity NPC240664
0.6815 Remote Similarity NPC45104
0.6815 Remote Similarity NPC217423
0.6812 Remote Similarity NPC211992
0.681 Remote Similarity NPC164608
0.6809 Remote Similarity NPC474476
0.6806 Remote Similarity NPC274732
0.6806 Remote Similarity NPC247018
0.6806 Remote Similarity NPC318862
0.6806 Remote Similarity NPC307123
0.6806 Remote Similarity NPC97870
0.6803 Remote Similarity NPC193528
0.6803 Remote Similarity NPC471316
0.68 Remote Similarity NPC100870
0.68 Remote Similarity NPC245561
0.6797 Remote Similarity NPC227255

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC124776 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
0.8321 Intermediate Similarity NPD5746 Approved
0.8217 Intermediate Similarity NPD196 Phase 1
0.8195 Intermediate Similarity NPD5745 Approved
0.7956 Intermediate Similarity NPD1520 Approved
0.7956 Intermediate Similarity NPD1536 Approved
0.7956 Intermediate Similarity NPD1521 Approved
0.7852 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD1522 Approved
0.7842 Intermediate Similarity NPD1538 Phase 1
0.7842 Intermediate Similarity NPD1523 Approved
0.7842 Intermediate Similarity NPD1519 Approved
0.7842 Intermediate Similarity NPD1537 Approved
0.7714 Intermediate Similarity NPD2240 Approved
0.7714 Intermediate Similarity NPD2239 Approved
0.7626 Intermediate Similarity NPD4579 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD5688 Approved
0.7571 Intermediate Similarity NPD5689 Approved
0.7552 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD1894 Discontinued
0.7519 Intermediate Similarity NPD9568 Approved
0.75 Intermediate Similarity NPD595 Approved
0.75 Intermediate Similarity NPD593 Approved
0.7482 Intermediate Similarity NPD3142 Approved
0.7482 Intermediate Similarity NPD3140 Approved
0.7463 Intermediate Similarity NPD1420 Approved
0.7463 Intermediate Similarity NPD1421 Approved
0.7432 Intermediate Similarity NPD7131 Phase 3
0.7429 Intermediate Similarity NPD4622 Approved
0.7429 Intermediate Similarity NPD4618 Approved
0.7424 Intermediate Similarity NPD2667 Approved
0.7424 Intermediate Similarity NPD2668 Approved
0.7413 Intermediate Similarity NPD5865 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD6390 Discontinued
0.7361 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7343 Intermediate Similarity NPD4477 Approved
0.7343 Intermediate Similarity NPD4476 Approved
0.7319 Intermediate Similarity NPD2614 Approved
0.7315 Intermediate Similarity NPD1670 Discontinued
0.7308 Intermediate Similarity NPD256 Approved
0.7308 Intermediate Similarity NPD255 Approved
0.7303 Intermediate Similarity NPD5355 Approved
0.7303 Intermediate Similarity NPD5356 Approved
0.7299 Intermediate Similarity NPD7018 Phase 2
0.7252 Intermediate Similarity NPD3596 Phase 2
0.7239 Intermediate Similarity NPD3847 Discontinued
0.7237 Intermediate Similarity NPD6386 Approved
0.7237 Intermediate Similarity NPD6385 Approved
0.7206 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD1535 Discovery
0.7181 Intermediate Similarity NPD5348 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6581 Approved
0.7143 Intermediate Similarity NPD5163 Phase 2
0.7143 Intermediate Similarity NPD6580 Approved
0.7143 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD2653 Approved
0.7132 Intermediate Similarity NPD1481 Phase 2
0.7123 Intermediate Similarity NPD2897 Discontinued
0.7122 Intermediate Similarity NPD2237 Approved
0.7101 Intermediate Similarity NPD1819 Approved
0.7101 Intermediate Similarity NPD1817 Approved
0.7101 Intermediate Similarity NPD1820 Approved
0.7101 Intermediate Similarity NPD1818 Approved
0.709 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD2594 Approved
0.709 Intermediate Similarity NPD2595 Approved
0.7086 Intermediate Similarity NPD3639 Approved
0.7086 Intermediate Similarity NPD3641 Approved
0.7086 Intermediate Similarity NPD3640 Phase 3
0.7083 Intermediate Similarity NPD743 Approved
0.7075 Intermediate Similarity NPD2654 Approved
0.7067 Intermediate Similarity NPD3146 Approved
0.7067 Intermediate Similarity NPD3536 Discontinued
0.7067 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7047 Intermediate Similarity NPD6666 Approved
0.7047 Intermediate Similarity NPD6667 Approved
0.7045 Intermediate Similarity NPD2557 Approved
0.7044 Intermediate Similarity NPD7608 Discontinued
0.7042 Intermediate Similarity NPD2245 Discovery
0.7042 Intermediate Similarity NPD259 Phase 1
0.7032 Intermediate Similarity NPD7972 Discontinued
0.7029 Intermediate Similarity NPD2198 Approved
0.7029 Intermediate Similarity NPD7258 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD2199 Approved
0.7023 Intermediate Similarity NPD1241 Discontinued
0.7021 Intermediate Similarity NPD3136 Phase 2
0.7015 Intermediate Similarity NPD2486 Discontinued
0.7014 Intermediate Similarity NPD3052 Approved
0.7014 Intermediate Similarity NPD3054 Approved
0.7013 Intermediate Similarity NPD6873 Phase 2
0.7013 Intermediate Similarity NPD6677 Suspended
0.7008 Intermediate Similarity NPD811 Approved
0.7008 Intermediate Similarity NPD3134 Approved
0.7008 Intermediate Similarity NPD812 Approved
0.7008 Intermediate Similarity NPD810 Approved
0.7007 Intermediate Similarity NPD3655 Clinical (unspecified phase)
0.6986 Remote Similarity NPD6032 Approved
0.6977 Remote Similarity NPD5236 Approved
0.6977 Remote Similarity NPD5237 Approved
0.6977 Remote Similarity NPD5240 Approved
0.6977 Remote Similarity NPD5239 Approved
0.6977 Remote Similarity NPD5235 Approved
0.6974 Remote Similarity NPD7427 Discontinued
0.6974 Remote Similarity NPD1914 Approved
0.6972 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6583 Phase 3
0.6957 Remote Similarity NPD6582 Phase 2
0.6953 Remote Similarity NPD1358 Approved
0.6953 Remote Similarity NPD5373 Approved
0.6953 Remote Similarity NPD5374 Approved
0.6951 Remote Similarity NPD6297 Approved
0.695 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6944 Remote Similarity NPD555 Phase 2
0.6934 Remote Similarity NPD1281 Approved
0.6929 Remote Similarity NPD2987 Approved
0.6929 Remote Similarity NPD2990 Approved
0.6923 Remote Similarity NPD2201 Approved
0.6923 Remote Similarity NPD554 Clinical (unspecified phase)
0.6908 Remote Similarity NPD2186 Approved
0.6903 Remote Similarity NPD5889 Approved
0.6903 Remote Similarity NPD5890 Approved
0.6901 Remote Similarity NPD3166 Approved
0.6901 Remote Similarity NPD3165 Approved
0.6901 Remote Similarity NPD3167 Approved
0.6901 Remote Similarity NPD3164 Approved
0.6884 Remote Similarity NPD2232 Approved
0.6884 Remote Similarity NPD2233 Approved
0.6884 Remote Similarity NPD2230 Approved
0.6879 Remote Similarity NPD9569 Approved
0.6875 Remote Similarity NPD2203 Discontinued
0.6875 Remote Similarity NPD3109 Approved
0.6875 Remote Similarity NPD3110 Approved
0.6871 Remote Similarity NPD1725 Approved
0.6863 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6861 Remote Similarity NPD3294 Phase 2
0.6859 Remote Similarity NPD6279 Approved
0.6859 Remote Similarity NPD6280 Approved
0.6857 Remote Similarity NPD1794 Approved
0.6853 Remote Similarity NPD5718 Phase 2
0.6849 Remote Similarity NPD2200 Suspended
0.6839 Remote Similarity NPD6585 Discontinued
0.6838 Remote Similarity NPD6382 Discontinued
0.6838 Remote Similarity NPD1651 Approved
0.6835 Remote Similarity NPD6540 Phase 3
0.6835 Remote Similarity NPD6542 Approved
0.6835 Remote Similarity NPD2429 Approved
0.6835 Remote Similarity NPD1669 Approved
0.6835 Remote Similarity NPD2428 Approved
0.6835 Remote Similarity NPD6543 Approved
0.6835 Remote Similarity NPD6539 Approved
0.6832 Remote Similarity NPD6808 Phase 2
0.6818 Remote Similarity NPD3687 Approved
0.6818 Remote Similarity NPD2607 Approved
0.6818 Remote Similarity NPD5535 Approved
0.6818 Remote Similarity NPD3686 Approved
0.6815 Remote Similarity NPD6668 Clinical (unspecified phase)
0.6815 Remote Similarity NPD317 Approved
0.6815 Remote Similarity NPD318 Approved
0.6815 Remote Similarity NPD1758 Phase 1
0.6809 Remote Similarity NPD7905 Discontinued
0.6809 Remote Similarity NPD6584 Phase 3
0.6806 Remote Similarity NPD1423 Approved
0.6806 Remote Similarity NPD5729 Clinical (unspecified phase)
0.68 Remote Similarity NPD1662 Clinical (unspecified phase)
0.6797 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6797 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6795 Remote Similarity NPD4424 Discontinued
0.6795 Remote Similarity NPD2541 Clinical (unspecified phase)
0.679 Remote Similarity NPD5242 Approved
0.6788 Remote Similarity NPD2556 Approved
0.6788 Remote Similarity NPD2554 Approved
0.6786 Remote Similarity NPD6851 Approved
0.6786 Remote Similarity NPD6853 Approved
0.6786 Remote Similarity NPD1283 Approved
0.6786 Remote Similarity NPD6541 Approved
0.6786 Remote Similarity NPD6538 Approved
0.6786 Remote Similarity NPD5667 Approved
0.6783 Remote Similarity NPD3179 Approved
0.6783 Remote Similarity NPD9536 Phase 1
0.6783 Remote Similarity NPD3180 Approved
0.6783 Remote Similarity NPD9718 Approved
0.6783 Remote Similarity NPD9537 Phase 1
0.6781 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5967 Approved
0.677 Remote Similarity NPD2249 Approved
0.677 Remote Similarity NPD6107 Approved
0.677 Remote Similarity NPD2247 Approved
0.6767 Remote Similarity NPD594 Approved
0.6767 Remote Similarity NPD592 Approved
0.6765 Remote Similarity NPD1759 Phase 1
0.6763 Remote Similarity NPD5108 Clinical (unspecified phase)
0.6759 Remote Similarity NPD825 Approved
0.6759 Remote Similarity NPD826 Approved
0.6759 Remote Similarity NPD3373 Approved
0.6757 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6755 Remote Similarity NPD5241 Discontinued
0.6753 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4018 Clinical (unspecified phase)
0.6752 Remote Similarity NPD7317 Phase 3
0.6741 Remote Similarity NPD5291 Approved

Structure

External Identifiers

PubChem CID   71461186
ChEMBL   CHEMBL2204070
ZINC  

Physicochemical Properties

Molecular Weight:  488.93
ALogP:  0.6391
MLogP:  2.23
XLogP:  2.333
# Rotatable Bonds:  12
Polar Surface Area:  49.36
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  19

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