Natural Product: NPC470247

Natural Product ID:  NPC470247
Common Name:   Convolutamine J
IUPAC Name:   1-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrimidin-1-ium
Synonyms:   Convolutamine J
Molecular Formula:   C14H18Br3N2O
Standard InCHIKey:  SUDFBSPZLXGBCI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H18Br3N2O/c1-18-5-3-6-19(9-18)7-4-10-11(15)8-12(16)14(20-2)13(10)17/h8-9H,3-7H2,1-2H3/q+1
Canonical SMILES:  COc1c(Br)cc(c(c1Br)CCN1CCC[N+](=C1)C)Br
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
NPO32745 amathia tortusa Species Vesiculariidae Eukaryota PMID[21705225]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 = 13700 nM 8158166

  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 NPC470247 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
0.8841 High Similarity NPC235633
0.8511 High Similarity NPC470248
0.8478 Intermediate Similarity NPC135173
0.8392 Intermediate Similarity NPC470250
0.8252 Intermediate Similarity NPC470249
0.7552 Intermediate Similarity NPC110131
0.7338 Intermediate Similarity NPC79076
0.7115 Intermediate Similarity NPC135349
0.7105 Intermediate Similarity NPC470471
0.7022 Intermediate Similarity NPC102245
0.7013 Intermediate Similarity NPC470470
0.7007 Intermediate Similarity NPC272463
0.6957 Remote Similarity NPC258222
0.6923 Remote Similarity NPC470709
0.6914 Remote Similarity NPC47672
0.6899 Remote Similarity NPC470472
0.6894 Remote Similarity NPC76412
0.6893 Remote Similarity NPC80337
0.6875 Remote Similarity NPC296085
0.6875 Remote Similarity NPC71629
0.6842 Remote Similarity NPC476570
0.6821 Remote Similarity NPC471306
0.6821 Remote Similarity NPC471321
0.6816 Remote Similarity NPC230539
0.6792 Remote Similarity NPC78530
0.6788 Remote Similarity NPC233926
0.6772 Remote Similarity NPC474128
0.6752 Remote Similarity NPC128877
0.6748 Remote Similarity NPC109968
0.674 Remote Similarity NPC64066
0.673 Remote Similarity NPC308571
0.6705 Remote Similarity NPC288747
0.6687 Remote Similarity NPC156311
0.6646 Remote Similarity NPC40321
0.6582 Remote Similarity NPC474673
0.6561 Remote Similarity NPC11147
0.6558 Remote Similarity NPC160193
0.6536 Remote Similarity NPC172403
0.6534 Remote Similarity NPC143450
0.6533 Remote Similarity NPC298486
0.6519 Remote Similarity NPC249113
0.6503 Remote Similarity NPC21890
0.6494 Remote Similarity NPC191557
0.6478 Remote Similarity NPC213471
0.6474 Remote Similarity NPC158078
0.6474 Remote Similarity NPC118419
0.6455 Remote Similarity NPC98685
0.6443 Remote Similarity NPC471308
0.6443 Remote Similarity NPC289330
0.6443 Remote Similarity NPC53596
0.6443 Remote Similarity NPC17388
0.6443 Remote Similarity NPC321133
0.6443 Remote Similarity NPC160120
0.6424 Remote Similarity NPC471315
0.6424 Remote Similarity NPC471314
0.6415 Remote Similarity NPC231884
0.6415 Remote Similarity NPC42793
0.6415 Remote Similarity NPC167944
0.6409 Remote Similarity NPC129885
0.6407 Remote Similarity NPC469711
0.6364 Remote Similarity NPC301713
0.6364 Remote Similarity NPC475361
0.6323 Remote Similarity NPC280736
0.631 Remote Similarity NPC13397
0.6289 Remote Similarity NPC303993
0.6275 Remote Similarity NPC217277
0.6273 Remote Similarity NPC193528
0.6272 Remote Similarity NPC476568
0.6271 Remote Similarity NPC90245
0.6267 Remote Similarity NPC43275
0.6264 Remote Similarity NPC477254
0.6259 Remote Similarity NPC115803
0.6243 Remote Similarity NPC475396
0.6242 Remote Similarity NPC195902
0.6242 Remote Similarity NPC120075
0.6242 Remote Similarity NPC262641
0.6226 Remote Similarity NPC325568
0.6226 Remote Similarity NPC160692
0.6224 Remote Similarity NPC186469
0.6218 Remote Similarity NPC153990
0.6211 Remote Similarity NPC301050
0.6211 Remote Similarity NPC7018
0.6211 Remote Similarity NPC131204
0.6209 Remote Similarity NPC116562
0.6203 Remote Similarity NPC70485
0.6203 Remote Similarity NPC475735
0.6197 Remote Similarity NPC42383
0.6196 Remote Similarity NPC314682
0.6181 Remote Similarity NPC97811
0.6178 Remote Similarity NPC281499
0.6173 Remote Similarity NPC253429
0.6167 Remote Similarity NPC475976
0.6167 Remote Similarity NPC226001
0.6164 Remote Similarity NPC214869
0.6159 Remote Similarity NPC213206
0.6159 Remote Similarity NPC470925
0.6159 Remote Similarity NPC188163
0.6159 Remote Similarity NPC323204
0.6159 Remote Similarity NPC328750
0.6159 Remote Similarity NPC474915
0.6149 Remote Similarity NPC237227
0.6149 Remote Similarity NPC475828
0.6144 Remote Similarity NPC211992
0.6139 Remote Similarity NPC474091
0.6133 Remote Similarity NPC126128
0.6133 Remote Similarity NPC473462
0.6133 Remote Similarity NPC110454
0.6133 Remote Similarity NPC298981
0.6133 Remote Similarity NPC207819
0.6124 Remote Similarity NPC477255
0.6121 Remote Similarity NPC474850
0.6121 Remote Similarity NPC474851
0.6118 Remote Similarity NPC263835
0.6115 Remote Similarity NPC251571
0.6115 Remote Similarity NPC470161
0.6105 Remote Similarity NPC292003
0.6101 Remote Similarity NPC114102
0.6101 Remote Similarity NPC473724
0.6084 Remote Similarity NPC128019
0.6084 Remote Similarity NPC476567
0.6084 Remote Similarity NPC136860
0.6081 Remote Similarity NPC26524
0.6077 Remote Similarity NPC469979
0.6076 Remote Similarity NPC155838
0.6076 Remote Similarity NPC283079
0.6075 Remote Similarity NPC473892
0.6075 Remote Similarity NPC475658
0.6074 Remote Similarity NPC197045
0.6069 Remote Similarity NPC146530
0.6065 Remote Similarity NPC211218
0.6062 Remote Similarity NPC130595
0.6062 Remote Similarity NPC93882
0.6057 Remote Similarity NPC216816
0.6056 Remote Similarity NPC319933
0.6054 Remote Similarity NPC166837
0.6051 Remote Similarity NPC218323
0.6043 Remote Similarity NPC147847
0.6038 Remote Similarity NPC99280
0.6038 Remote Similarity NPC35961
0.6038 Remote Similarity NPC195749
0.6038 Remote Similarity NPC52029
0.6033 Remote Similarity NPC74618
0.6033 Remote Similarity NPC301941
0.6033 Remote Similarity NPC214188
0.6031 Remote Similarity NPC156055
0.6026 Remote Similarity NPC62101
0.6026 Remote Similarity NPC95733
0.6026 Remote Similarity NPC236265
0.6026 Remote Similarity NPC105513
0.6025 Remote Similarity NPC285078
0.6025 Remote Similarity NPC6854
0.6025 Remote Similarity NPC313737
0.6022 Remote Similarity NPC77435
0.6022 Remote Similarity NPC225130
0.6022 Remote Similarity NPC259071
0.6012 Remote Similarity NPC185838
0.6012 Remote Similarity NPC130926
0.6 Remote Similarity NPC227953
0.6 Remote Similarity NPC11449
0.5989 Remote Similarity NPC471591
0.5989 Remote Similarity NPC174607
0.5988 Remote Similarity NPC218530
0.5987 Remote Similarity NPC29477
0.5987 Remote Similarity NPC124776
0.5979 Remote Similarity NPC473450
0.5973 Remote Similarity NPC76400
0.5973 Remote Similarity NPC59387
0.5962 Remote Similarity NPC13020
0.5962 Remote Similarity NPC140359
0.5962 Remote Similarity NPC328267
0.596 Remote Similarity NPC258992
0.5957 Remote Similarity NPC473409
0.5957 Remote Similarity NPC82741
0.5957 Remote Similarity NPC141405
0.5956 Remote Similarity NPC475615
0.5954 Remote Similarity NPC476580
0.5944 Remote Similarity NPC85482
0.5944 Remote Similarity NPC12870
0.5944 Remote Similarity NPC24327
0.5941 Remote Similarity NPC210437
0.5941 Remote Similarity NPC106295
0.5941 Remote Similarity NPC321505
0.5941 Remote Similarity NPC191376
0.5941 Remote Similarity NPC51957
0.5941 Remote Similarity NPC16107
0.5941 Remote Similarity NPC476144
0.5941 Remote Similarity NPC179825
0.5941 Remote Similarity NPC476151
0.5939 Remote Similarity NPC231572
0.5939 Remote Similarity NPC210086
0.5938 Remote Similarity NPC85049
0.5933 Remote Similarity NPC221301
0.5924 Remote Similarity NPC290534
0.5921 Remote Similarity NPC323948
0.592 Remote Similarity NPC135103
0.5917 Remote Similarity NPC9373
0.5917 Remote Similarity NPC145304
0.5915 Remote Similarity NPC416184
0.5912 Remote Similarity NPC186898
0.5912 Remote Similarity NPC291847

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470247 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
0.725 Intermediate Similarity NPD1009 Approved
0.68 Remote Similarity NPD7905 Discontinued
0.6687 Remote Similarity NPD2183 Approved
0.6687 Remote Similarity NPD2184 Approved
0.6646 Remote Similarity NPD3156 Discontinued
0.6628 Remote Similarity NPD4010 Discontinued
0.6623 Remote Similarity NPD1039 Discontinued
0.6623 Remote Similarity NPD5718 Phase 2
0.6601 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6594 Remote Similarity NPD9244 Approved
0.659 Remote Similarity NPD6688 Approved
0.659 Remote Similarity NPD6687 Approved
0.6474 Remote Similarity NPD2245 Discovery
0.646 Remote Similarity NPD1044 Clinical (unspecified phase)
0.646 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6452 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6443 Remote Similarity NPD2667 Approved
0.6443 Remote Similarity NPD2668 Approved
0.6424 Remote Similarity NPD2230 Approved
0.6424 Remote Similarity NPD2233 Approved
0.6424 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6424 Remote Similarity NPD2232 Approved
0.642 Remote Similarity NPD6364 Approved
0.642 Remote Similarity NPD44 Approved
0.6419 Remote Similarity NPD2486 Discontinued
0.6415 Remote Similarity NPD6895 Approved
0.6415 Remote Similarity NPD6896 Approved
0.6407 Remote Similarity NPD5267 Discontinued
0.6382 Remote Similarity NPD1669 Approved
0.6382 Remote Similarity NPD1421 Approved
0.6382 Remote Similarity NPD1420 Approved
0.6375 Remote Similarity NPD2661 Clinical (unspecified phase)
0.637 Remote Similarity NPD593 Approved
0.637 Remote Similarity NPD595 Approved
0.6347 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6345 Remote Similarity NPD2496 Approved
0.6345 Remote Similarity NPD2497 Approved
0.6341 Remote Similarity NPD3692 Discontinued
0.6299 Remote Similarity NPD1318 Phase 2
0.6299 Remote Similarity NPD4098 Discontinued
0.6296 Remote Similarity NPD1035 Clinical (unspecified phase)
0.6291 Remote Similarity NPD3294 Phase 2
0.629 Remote Similarity NPD5165 Clinical (unspecified phase)
0.6267 Remote Similarity NPD2594 Approved
0.6267 Remote Similarity NPD2595 Approved
0.6235 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6226 Remote Similarity NPD2238 Phase 2
0.6226 Remote Similarity NPD3110 Approved
0.6226 Remote Similarity NPD3109 Approved
0.6221 Remote Similarity NPD6737 Phase 2
0.6221 Remote Similarity NPD6738 Phase 2
0.6218 Remote Similarity NPD2040 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8070 Approved
0.619 Remote Similarity NPD1350 Approved
0.619 Remote Similarity NPD1349 Approved
0.619 Remote Similarity NPD1351 Approved
0.6174 Remote Similarity NPD3596 Phase 2
0.6173 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6173 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6169 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6168 Remote Similarity NPD3124 Discontinued
0.6164 Remote Similarity NPD840 Approved
0.6164 Remote Similarity NPD839 Approved
0.6164 Remote Similarity NPD4475 Approved
0.6164 Remote Similarity NPD4474 Approved
0.6163 Remote Similarity NPD5720 Discontinued
0.6159 Remote Similarity NPD3444 Approved
0.6159 Remote Similarity NPD4149 Clinical (unspecified phase)
0.6159 Remote Similarity NPD1391 Approved
0.6159 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6159 Remote Similarity NPD3445 Approved
0.6159 Remote Similarity NPD3443 Approved
0.6159 Remote Similarity NPD6382 Discontinued
0.6149 Remote Similarity NPD1793 Approved
0.6149 Remote Similarity NPD1791 Approved
0.6139 Remote Similarity NPD1024 Discontinued
0.6136 Remote Similarity NPD1411 Approved
0.6129 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6129 Remote Similarity NPD2922 Phase 1
0.6118 Remote Similarity NPD2554 Approved
0.6118 Remote Similarity NPD2556 Approved
0.6115 Remote Similarity NPD455 Discontinued
0.6115 Remote Similarity NPD2407 Clinical (unspecified phase)
0.6108 Remote Similarity NPD7124 Phase 2
0.6107 Remote Similarity NPD2557 Approved
0.6101 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6098 Remote Similarity NPD3656 Approved
0.6094 Remote Similarity NPD8095 Phase 1
0.6092 Remote Similarity NPD5967 Approved
0.6087 Remote Similarity NPD3337 Discontinued
0.6084 Remote Similarity NPD5754 Discontinued
0.6074 Remote Similarity NPD3693 Clinical (unspecified phase)
0.6074 Remote Similarity NPD7425 Clinical (unspecified phase)
0.6062 Remote Similarity NPD2674 Phase 3
0.6062 Remote Similarity NPD554 Clinical (unspecified phase)
0.6061 Remote Similarity NPD2170 Clinical (unspecified phase)
0.6059 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6053 Remote Similarity NPD3049 Approved
0.605 Remote Similarity NPD3336 Discovery
0.6049 Remote Similarity NPD2986 Phase 2
0.6049 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6049 Remote Similarity NPD2989 Phase 2
0.6048 Remote Similarity NPD5241 Discontinued
0.6047 Remote Similarity NPD3679 Phase 2
0.6042 Remote Similarity NPD1444 Approved
0.6042 Remote Similarity NPD1445 Approved
0.6038 Remote Similarity NPD5746 Approved
0.6036 Remote Similarity NPD6419 Discontinued
0.6027 Remote Similarity NPD1792 Phase 2
0.6024 Remote Similarity NPD4162 Approved
0.6024 Remote Similarity NPD3060 Approved
0.6013 Remote Similarity NPD1712 Approved
0.6012 Remote Similarity NPD6111 Discontinued
0.601 Remote Similarity NPD3541 Clinical (unspecified phase)
0.6 Remote Similarity NPD5373 Approved
0.6 Remote Similarity NPD709 Approved
0.6 Remote Similarity NPD5374 Approved
0.5988 Remote Similarity NPD6658 Clinical (unspecified phase)
0.5988 Remote Similarity NPD1662 Clinical (unspecified phase)
0.5988 Remote Similarity NPD6331 Phase 2
0.5987 Remote Similarity NPD6581 Approved
0.5987 Remote Similarity NPD6580 Approved
0.5978 Remote Similarity NPD6747 Phase 1
0.5976 Remote Similarity NPD6380 Phase 1
0.5967 Remote Similarity NPD5966 Clinical (unspecified phase)
0.5965 Remote Similarity NPD3033 Phase 2
0.5963 Remote Similarity NPD5745 Approved
0.5962 Remote Similarity NPD2429 Approved
0.5962 Remote Similarity NPD2428 Approved
0.5954 Remote Similarity NPD6875 Approved
0.5954 Remote Similarity NPD6876 Approved
0.5952 Remote Similarity NPD5084 Clinical (unspecified phase)
0.5951 Remote Similarity NPD2653 Approved
0.5949 Remote Similarity NPD6584 Phase 3
0.5949 Remote Similarity NPD2987 Approved
0.5949 Remote Similarity NPD7018 Phase 2
0.5949 Remote Similarity NPD2990 Approved
0.5948 Remote Similarity NPD6830 Clinical (unspecified phase)
0.5941 Remote Similarity NPD3158 Phase 1
0.5941 Remote Similarity NPD1424 Approved
0.5941 Remote Similarity NPD3157 Approved
0.5941 Remote Similarity NPD1754 Clinical (unspecified phase)
0.5941 Remote Similarity NPD4584 Approved
0.5931 Remote Similarity NPD810 Approved
0.5931 Remote Similarity NPD811 Approved
0.5931 Remote Similarity NPD812 Approved
0.5928 Remote Similarity NPD5177 Phase 3
0.5926 Remote Similarity NPD6225 Clinical (unspecified phase)
0.5924 Remote Similarity NPD6996 Clinical (unspecified phase)
0.592 Remote Similarity NPD7110 Phase 1
0.592 Remote Similarity NPD7109 Clinical (unspecified phase)
0.5917 Remote Similarity NPD6783 Clinical (unspecified phase)
0.5914 Remote Similarity NPD5917 Clinical (unspecified phase)
0.5912 Remote Similarity NPD4993 Discontinued
0.5909 Remote Similarity NPD2423 Clinical (unspecified phase)
0.5904 Remote Similarity NPD2376 Approved
0.5904 Remote Similarity NPD2378 Approved
0.5904 Remote Similarity NPD2377 Approved
0.5901 Remote Similarity NPD3056 Clinical (unspecified phase)
0.5901 Remote Similarity NPD3374 Clinical (unspecified phase)
0.5901 Remote Similarity NPD3145 Approved
0.5901 Remote Similarity NPD3144 Approved
0.5897 Remote Similarity NPD2235 Phase 2
0.5897 Remote Similarity NPD2231 Phase 2
0.5893 Remote Similarity NPD3977 Clinical (unspecified phase)
0.5886 Remote Similarity NPD1770 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7837 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2226 Clinical (unspecified phase)
0.5882 Remote Similarity NPD316 Approved
0.5879 Remote Similarity NPD1753 Discontinued
0.5879 Remote Similarity NPD5602 Clinical (unspecified phase)
0.5875 Remote Similarity NPD596 Approved
0.5875 Remote Similarity NPD600 Approved
0.5872 Remote Similarity NPD3641 Approved
0.5872 Remote Similarity NPD3639 Approved
0.5872 Remote Similarity NPD3640 Phase 3
0.5868 Remote Similarity NPD7153 Discontinued
0.586 Remote Similarity NPD6539 Approved
0.586 Remote Similarity NPD6540 Phase 3
0.586 Remote Similarity NPD6543 Approved
0.586 Remote Similarity NPD6542 Approved
0.5852 Remote Similarity NPD5772 Approved
0.5852 Remote Similarity NPD5773 Approved
0.5849 Remote Similarity NPD558 Phase 2
0.5848 Remote Similarity NPD5348 Clinical (unspecified phase)
0.5848 Remote Similarity NPD4123 Phase 3
0.5848 Remote Similarity NPD7020 Approved
0.5848 Remote Similarity NPD7019 Approved
0.5844 Remote Similarity NPD4093 Discontinued
0.5843 Remote Similarity NPD2161 Phase 2
0.5833 Remote Similarity NPD2458 Approved
0.5833 Remote Similarity NPD2459 Approved
0.5833 Remote Similarity NPD4236 Phase 3
0.5833 Remote Similarity NPD4237 Approved
0.5833 Remote Similarity NPD2211 Approved
0.5833 Remote Similarity NPD2460 Phase 3
0.5833 Remote Similarity NPD2209 Approved
0.5829 Remote Similarity NPD7193 Clinical (unspecified phase)
0.5828 Remote Similarity NPD3142 Approved
0.5828 Remote Similarity NPD3140 Approved

Structure

External Identifiers

PubChem CID   54764322
ChEMBL   CHEMBL1915493
ZINC  

Physicochemical Properties

Molecular Weight:  466.90
ALogP:  0.0345
MLogP:  2.34
XLogP:  4.386
# Rotatable Bonds:  9
Polar Surface Area:  15.48
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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