Natural Product: NPC475396

Natural Product ID:  NPC475396
Common Name:   Tetramethylbastadin 4
IUPAC Name:  
Synonyms:   Tetramethylbastadin 4
Molecular Formula:   C38H33Br5N4O8
Standard InCHIKey:  NTRHTPADYFWZSK-PSFIGWMFSA-N
Standard InCHI:  InChI=1S/C38H33Br5N4O8/c1-50-35-27(42)12-21-8-10-45-37(48)29(46-52-3)16-22-13-25(40)34(26(41)14-22)55-33-19-23(15-28(43)36(33)51-2)17-30(47-53-4)38(49)44-9-7-20-5-6-31(24(39)11-20)54-32(35)18-21/h5-7,9,11-15,18-19H,8,10,16-17H2,1-4H3,(H,44,49)(H,45,48)/b9-7+,46-29+,47-30+
Canonical SMILES:  CO/N=C/1Cc2cc(Br)c(c(c2)Br)Oc2cc(C/C(=NOC)/C(=N/C=C/c3ccc(Oc4cc(CCN=C1O)cc(Br)c4OC)c(Br)c3)O)cc(c2OC)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
NPO16920 Ianthella basta Species Ianthellidae Eukaryota Papua New Guinea PMID[2089117]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus ED50 = 5 ug/ml 18461966

  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 NPC475396 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
0.9576 High Similarity NPC214188
0.9576 High Similarity NPC301941
0.9576 High Similarity NPC74618
0.9455 High Similarity NPC290534
0.9394 High Similarity NPC126128
0.9394 High Similarity NPC473462
0.9394 High Similarity NPC207819
0.9394 High Similarity NPC298981
0.9394 High Similarity NPC110454
0.9349 High Similarity NPC475658
0.9349 High Similarity NPC473892
0.9349 High Similarity NPC144823
0.9333 High Similarity NPC226001
0.9333 High Similarity NPC469979
0.9277 High Similarity NPC475615
0.9273 High Similarity NPC225130
0.907 High Similarity NPC141405
0.907 High Similarity NPC82741
0.907 High Similarity NPC473409
0.9034 High Similarity NPC469731
0.9012 High Similarity NPC471591
0.8953 High Similarity NPC49172
0.8814 High Similarity NPC469721
0.8743 High Similarity NPC470951
0.8671 High Similarity NPC152205
0.8671 High Similarity NPC475283
0.8324 Intermediate Similarity NPC156055
0.8133 Intermediate Similarity NPC258222
0.7975 Intermediate Similarity NPC474128
0.7941 Intermediate Similarity NPC156311
0.7706 Intermediate Similarity NPC109968
0.7661 Intermediate Similarity NPC475432
0.7605 Intermediate Similarity NPC100478
0.7605 Intermediate Similarity NPC222039
0.7576 Intermediate Similarity NPC213471
0.756 Intermediate Similarity NPC135349
0.7558 Intermediate Similarity NPC47672
0.7529 Intermediate Similarity NPC233926
0.7486 Intermediate Similarity NPC473738
0.7472 Intermediate Similarity NPC50380
0.7472 Intermediate Similarity NPC179250
0.7456 Intermediate Similarity NPC78530
0.7423 Intermediate Similarity NPC475735
0.7394 Intermediate Similarity NPC303993
0.7368 Intermediate Similarity NPC5462
0.7362 Intermediate Similarity NPC474091
0.7341 Intermediate Similarity NPC76412
0.7288 Intermediate Similarity NPC107602
0.7253 Intermediate Similarity NPC90984
0.7212 Intermediate Similarity NPC114102
0.7209 Intermediate Similarity NPC247298
0.7207 Intermediate Similarity NPC123848
0.7178 Intermediate Similarity NPC301713
0.7169 Intermediate Similarity NPC214869
0.7152 Intermediate Similarity NPC99280
0.7151 Intermediate Similarity NPC470472
0.7143 Intermediate Similarity NPC470935
0.7143 Intermediate Similarity NPC471032
0.7135 Intermediate Similarity NPC164608
0.7126 Intermediate Similarity NPC245974
0.7119 Intermediate Similarity NPC127402
0.7101 Intermediate Similarity NPC309667
0.7086 Intermediate Similarity NPC277857
0.7086 Intermediate Similarity NPC115144
0.705 Intermediate Similarity NPC254581
0.7048 Intermediate Similarity NPC52029
0.7048 Intermediate Similarity NPC195749
0.7048 Intermediate Similarity NPC35961
0.7006 Intermediate Similarity NPC473724
0.7 Intermediate Similarity NPC474587
0.7 Intermediate Similarity NPC475132
0.6988 Remote Similarity NPC155838
0.6984 Remote Similarity NPC32064
0.6982 Remote Similarity NPC120114
0.6982 Remote Similarity NPC71888
0.6977 Remote Similarity NPC83289
0.6977 Remote Similarity NPC212850
0.6977 Remote Similarity NPC189724
0.6959 Remote Similarity NPC475293
0.6944 Remote Similarity NPC56635
0.6928 Remote Similarity NPC251571
0.6928 Remote Similarity NPC186898
0.6928 Remote Similarity NPC153990
0.6923 Remote Similarity NPC285078
0.6923 Remote Similarity NPC6854
0.6923 Remote Similarity NPC313737
0.6882 Remote Similarity NPC268503
0.6882 Remote Similarity NPC42549
0.6882 Remote Similarity NPC240841
0.6882 Remote Similarity NPC317272
0.6882 Remote Similarity NPC256012
0.6882 Remote Similarity NPC250846
0.6868 Remote Similarity NPC25084
0.6868 Remote Similarity NPC247639
0.6867 Remote Similarity NPC17837
0.6867 Remote Similarity NPC304630
0.6864 Remote Similarity NPC130595
0.6864 Remote Similarity NPC93882
0.686 Remote Similarity NPC14600
0.686 Remote Similarity NPC41473
0.686 Remote Similarity NPC470470
0.686 Remote Similarity NPC312770
0.686 Remote Similarity NPC160607
0.686 Remote Similarity NPC204848
0.6853 Remote Similarity NPC227953
0.6839 Remote Similarity NPC138083
0.6836 Remote Similarity NPC71629
0.6836 Remote Similarity NPC296085
0.6821 Remote Similarity NPC299583
0.6816 Remote Similarity NPC182119
0.6807 Remote Similarity NPC110131
0.6804 Remote Similarity NPC276120
0.6802 Remote Similarity NPC318805
0.6802 Remote Similarity NPC41122
0.6796 Remote Similarity NPC275027
0.6788 Remote Similarity NPC195538
0.6784 Remote Similarity NPC218530
0.6778 Remote Similarity NPC7398
0.6765 Remote Similarity NPC471953
0.6753 Remote Similarity NPC476202
0.6744 Remote Similarity NPC470471
0.6737 Remote Similarity NPC108434
0.6737 Remote Similarity NPC475215
0.6734 Remote Similarity NPC202866
0.6733 Remote Similarity NPC471337
0.6725 Remote Similarity NPC163810
0.6724 Remote Similarity NPC296898
0.6718 Remote Similarity NPC8093
0.6718 Remote Similarity NPC121571
0.6718 Remote Similarity NPC259071
0.6718 Remote Similarity NPC77435
0.6706 Remote Similarity NPC255550
0.6706 Remote Similarity NPC308885
0.6701 Remote Similarity NPC174122
0.6701 Remote Similarity NPC64140
0.6701 Remote Similarity NPC29531
0.6686 Remote Similarity NPC260842
0.6685 Remote Similarity NPC478189
0.6684 Remote Similarity NPC475393
0.6684 Remote Similarity NPC249996
0.6667 Remote Similarity NPC234318
0.6667 Remote Similarity NPC134431
0.6667 Remote Similarity NPC474753
0.6667 Remote Similarity NPC474673
0.6667 Remote Similarity NPC156854
0.665 Remote Similarity NPC234069
0.665 Remote Similarity NPC85381
0.665 Remote Similarity NPC123140
0.6648 Remote Similarity NPC52475
0.6647 Remote Similarity NPC272463
0.6646 Remote Similarity NPC263835
0.6628 Remote Similarity NPC189482
0.6627 Remote Similarity NPC471314
0.6627 Remote Similarity NPC191302
0.6627 Remote Similarity NPC471315
0.6617 Remote Similarity NPC149962
0.6612 Remote Similarity NPC18614
0.661 Remote Similarity NPC470372
0.6606 Remote Similarity NPC83279
0.66 Remote Similarity NPC471338
0.66 Remote Similarity NPC474678
0.6599 Remote Similarity NPC174607
0.6591 Remote Similarity NPC477837
0.6591 Remote Similarity NPC477838
0.6585 Remote Similarity NPC43275
0.6585 Remote Similarity NPC256369
0.6584 Remote Similarity NPC144314
0.6582 Remote Similarity NPC30779
0.6579 Remote Similarity NPC477255
0.6578 Remote Similarity NPC38980
0.6571 Remote Similarity NPC254610
0.6571 Remote Similarity NPC193528
0.657 Remote Similarity NPC274732
0.657 Remote Similarity NPC474238
0.6567 Remote Similarity NPC471563
0.6567 Remote Similarity NPC475843
0.6566 Remote Similarity NPC147847
0.6552 Remote Similarity NPC11147
0.6552 Remote Similarity NPC50548
0.6552 Remote Similarity NPC141023
0.655 Remote Similarity NPC470706
0.655 Remote Similarity NPC210655
0.6545 Remote Similarity NPC471308
0.6545 Remote Similarity NPC53596
0.6545 Remote Similarity NPC17388
0.6545 Remote Similarity NPC289330
0.6545 Remote Similarity NPC66573
0.6545 Remote Similarity NPC160120
0.6531 Remote Similarity NPC286119
0.6531 Remote Similarity NPC477254
0.6524 Remote Similarity NPC216816
0.652 Remote Similarity NPC123859
0.6515 Remote Similarity NPC249113
0.6514 Remote Similarity NPC93783
0.6514 Remote Similarity NPC470249
0.6514 Remote Similarity NPC42793
0.6514 Remote Similarity NPC231884
0.6514 Remote Similarity NPC167944
0.6512 Remote Similarity NPC11449
0.6507 Remote Similarity NPC471336

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475396 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
0.7251 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD6331 Phase 2
0.7107 Intermediate Similarity NPD8095 Phase 1
0.7035 Intermediate Similarity NPD7153 Discontinued
0.6919 Remote Similarity NPD2161 Phase 2
0.6893 Remote Similarity NPD4123 Phase 3
0.6886 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6864 Remote Similarity NPD2674 Phase 3
0.6854 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6854 Remote Similarity NPD52 Approved
0.6854 Remote Similarity NPD7526 Approved
0.6813 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6791 Remote Similarity NPD4010 Discontinued
0.6788 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6776 Remote Similarity NPD5772 Approved
0.6776 Remote Similarity NPD5773 Approved
0.6765 Remote Similarity NPD7477 Discontinued
0.6765 Remote Similarity NPD1726 Clinical (unspecified phase)
0.676 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6757 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6725 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6706 Remote Similarity NPD3144 Approved
0.6706 Remote Similarity NPD5718 Phase 2
0.6706 Remote Similarity NPD3145 Approved
0.6704 Remote Similarity NPD4739 Approved
0.6703 Remote Similarity NPD4678 Approved
0.6703 Remote Similarity NPD4675 Approved
0.6684 Remote Similarity NPD7201 Clinical (unspecified phase)
0.6648 Remote Similarity NPD4005 Discontinued
0.6648 Remote Similarity NPD7596 Clinical (unspecified phase)
0.661 Remote Similarity NPD4162 Approved
0.6578 Remote Similarity NPD8070 Approved
0.6578 Remote Similarity NPD7831 Phase 2
0.6578 Remote Similarity NPD7833 Phase 2
0.6578 Remote Similarity NPD7832 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6564 Remote Similarity NPD2802 Phase 3
0.6548 Remote Similarity NPD2922 Phase 1
0.6538 Remote Similarity NPD6030 Approved
0.6538 Remote Similarity NPD6031 Approved
0.6538 Remote Similarity NPD2122 Discontinued
0.6536 Remote Similarity NPD5241 Discontinued
0.6519 Remote Similarity NPD7446 Clinical (unspecified phase)
0.6514 Remote Similarity NPD6896 Approved
0.6514 Remote Similarity NPD6895 Approved
0.6512 Remote Similarity NPD5111 Phase 2
0.6512 Remote Similarity NPD5110 Phase 2
0.6512 Remote Similarity NPD5109 Approved
0.651 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6505 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6497 Remote Similarity NPD1375 Discontinued
0.6497 Remote Similarity NPD8054 Approved
0.6497 Remote Similarity NPD8053 Approved
0.6492 Remote Similarity NPD4083 Discontinued
0.6492 Remote Similarity NPD6687 Approved
0.6492 Remote Similarity NPD6688 Approved
0.6488 Remote Similarity NPD1669 Approved
0.6477 Remote Similarity NPD8252 Approved
0.6477 Remote Similarity NPD8251 Approved
0.6477 Remote Similarity NPD8099 Discontinued
0.6471 Remote Similarity NPD6584 Phase 3
0.6452 Remote Similarity NPD5722 Discontinued
0.6443 Remote Similarity NPD8156 Discontinued
0.6436 Remote Similarity NPD7773 Phase 2
0.6425 Remote Similarity NPD3060 Approved
0.6398 Remote Similarity NPD7438 Suspended
0.6369 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6358 Remote Similarity NPD821 Approved
0.6354 Remote Similarity NPD7608 Discontinued
0.6344 Remote Similarity NPD3296 Phase 1
0.6339 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6337 Remote Similarity NPD4993 Discontinued
0.6333 Remote Similarity NPD4237 Approved
0.6333 Remote Similarity NPD4236 Phase 3
0.6322 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6319 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4055 Discovery
0.6313 Remote Similarity NPD7132 Clinical (unspecified phase)
0.631 Remote Similarity NPD6072 Discontinued
0.631 Remote Similarity NPD3778 Approved
0.6308 Remote Similarity NPD7493 Clinical (unspecified phase)
0.6294 Remote Similarity NPD6583 Phase 3
0.6294 Remote Similarity NPD6582 Phase 2
0.6293 Remote Similarity NPD2804 Phase 1
0.629 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6279 Remote Similarity NPD7451 Discontinued
0.6278 Remote Similarity NPD1044 Clinical (unspecified phase)
0.6271 Remote Similarity NPD2653 Approved
0.6271 Remote Similarity NPD2157 Approved
0.6269 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6256 Remote Similarity NPD5641 Discontinued
0.625 Remote Similarity NPD1558 Phase 1
0.625 Remote Similarity NPD7020 Approved
0.625 Remote Similarity NPD7019 Approved
0.625 Remote Similarity NPD4584 Approved
0.6243 Remote Similarity NPD2459 Approved
0.6243 Remote Similarity NPD2458 Approved
0.6243 Remote Similarity NPD2460 Phase 3
0.6243 Remote Similarity NPD1712 Approved
0.6243 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6237 Remote Similarity NPD2883 Discontinued
0.623 Remote Similarity NPD7124 Phase 2
0.6223 Remote Similarity NPD4773 Phase 2
0.6223 Remote Similarity NPD4772 Phase 2
0.6222 Remote Similarity NPD3656 Approved
0.622 Remote Similarity NPD5283 Phase 1
0.6216 Remote Similarity NPD2184 Approved
0.6216 Remote Similarity NPD2183 Approved
0.6211 Remote Similarity NPD6063 Approved
0.6203 Remote Similarity NPD5811 Approved
0.6201 Remote Similarity NPD4108 Discontinued
0.6196 Remote Similarity NPD6087 Phase 1
0.619 Remote Similarity NPD5720 Discontinued
0.619 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6188 Remote Similarity NPD7037 Approved
0.6186 Remote Similarity NPD3051 Approved
0.618 Remote Similarity NPD8398 Clinical (unspecified phase)
0.618 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6175 Remote Similarity NPD3692 Discontinued
0.6171 Remote Similarity NPD2669 Clinical (unspecified phase)
0.617 Remote Similarity NPD6502 Phase 2
0.6163 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6162 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5177 Phase 3
0.6154 Remote Similarity NPD2667 Approved
0.6154 Remote Similarity NPD2668 Approved
0.615 Remote Similarity NPD3686 Approved
0.615 Remote Similarity NPD3687 Approved
0.615 Remote Similarity NPD4003 Phase 3
0.6138 Remote Similarity NPD980 Clinical (unspecified phase)
0.6134 Remote Similarity NPD7802 Discontinued
0.6131 Remote Similarity NPD6581 Approved
0.6131 Remote Similarity NPD6996 Clinical (unspecified phase)
0.6131 Remote Similarity NPD6580 Approved
0.6129 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6117 Remote Similarity NPD7125 Discontinued
0.6117 Remote Similarity NPD6523 Clinical (unspecified phase)
0.6117 Remote Similarity NPD7261 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7425 Clinical (unspecified phase)
0.6108 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6105 Remote Similarity NPD7298 Approved
0.6102 Remote Similarity NPD4475 Approved
0.6102 Remote Similarity NPD1423 Approved
0.6102 Remote Similarity NPD3530 Approved
0.6102 Remote Similarity NPD4474 Approved
0.6102 Remote Similarity NPD3532 Approved
0.6102 Remote Similarity NPD839 Approved
0.6102 Remote Similarity NPD3531 Approved
0.6102 Remote Similarity NPD840 Approved
0.61 Remote Similarity NPD7038 Approved
0.61 Remote Similarity NPD7039 Approved
0.6099 Remote Similarity NPD2808 Discontinued
0.6096 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6096 Remote Similarity NPD7131 Phase 3
0.6094 Remote Similarity NPD6788 Approved
0.6094 Remote Similarity NPD4581 Clinical (unspecified phase)
0.6092 Remote Similarity NPD7905 Discontinued
0.6087 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5307 Clinical (unspecified phase)
0.608 Remote Similarity NPD1024 Discontinued
0.6078 Remote Similarity NPD7291 Discontinued
0.6078 Remote Similarity NPD7906 Approved
0.6078 Remote Similarity NPD7243 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7447 Phase 1
0.6075 Remote Similarity NPD2874 Phase 2
0.6073 Remote Similarity NPD7089 Clinical (unspecified phase)
0.6073 Remote Similarity NPD2977 Approved
0.6073 Remote Similarity NPD2978 Approved
0.6071 Remote Similarity NPD2970 Approved
0.6071 Remote Similarity NPD2969 Approved
0.6066 Remote Similarity NPD44 Approved
0.6066 Remote Similarity NPD6364 Approved
0.6062 Remote Similarity NPD8031 Discontinued
0.6062 Remote Similarity NPD5604 Discontinued
0.6061 Remote Similarity NPD7843 Approved
0.6058 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6057 Remote Similarity NPD2407 Clinical (unspecified phase)
0.6053 Remote Similarity NPD7110 Phase 1
0.6053 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6051 Remote Similarity NPD2821 Approved
0.6049 Remote Similarity NPD2845 Phase 2
0.6049 Remote Similarity NPD2843 Phase 2
0.6047 Remote Similarity NPD2231 Phase 2
0.6047 Remote Similarity NPD2235 Phase 2
0.6047 Remote Similarity NPD7672 Approved
0.6047 Remote Similarity NPD7671 Approved
0.6041 Remote Similarity NPD2489 Approved
0.6041 Remote Similarity NPD27 Approved
0.604 Remote Similarity NPD7546 Discontinued
0.6034 Remote Similarity NPD1770 Clinical (unspecified phase)
0.6029 Remote Similarity NPD6257 Clinical (unspecified phase)
0.6022 Remote Similarity NPD6380 Phase 1
0.6022 Remote Similarity NPD1169 Approved
0.6022 Remote Similarity NPD4357 Discontinued
0.6021 Remote Similarity NPD4433 Discontinued
0.602 Remote Similarity NPD6071 Discontinued
0.602 Remote Similarity NPD7315 Approved
0.6019 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6012 Remote Similarity NPD4129 Approved

Structure

External Identifiers

PubChem CID   44567112
ChEMBL   CHEMBL504819
ZINC  

Physicochemical Properties

Molecular Weight:  1067.82
ALogP:  3.0585
MLogP:  3.77
XLogP:  10.001
# Rotatable Bonds:  15
Polar Surface Area:  145.28
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  55

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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