Natural Product: NPC469731

Natural Product ID:  NPC469731
Common Name:   Bastadin 25
IUPAC Name:  
Synonyms:   Bastadin 25
Molecular Formula:   C34H26Br4N4O12S
Standard InCHIKey:  UJTNPKWCLIIJQR-LSUACVJQSA-N
Standard InCHI:  InChI=1S/C34H26Br4N4O12S/c35-20-9-16-1-3-25(20)52-27-12-17(2-4-26(27)54-55(49,50)51)6-8-40-34(46)29(42-48)30(43)19-14-22(37)32(23(38)15-19)53-28-13-18(10-21(36)31(28)44)11-24(41-47)33(45)39-7-5-16/h1-5,7,9-10,12-15,30,43-44,47-48H,6,8,11H2,(H,39,45)(H,40,46)(H,49,50,51)/b7-5+,41-24+,42-29+
Canonical SMILES:  O/N=C/1Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C(O)/C(=NO)/C(=NCCc2cc(Oc3ccc(/C=C/N=C1O)cc3Br)c(cc2)OS(=O)(=O)O)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
NPO7516 Ianthella flabelliformis Species Ianthellidae Eukaryota Australia PMID[20575589]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 86 % DrugMatrix in vivo data: Pathology
NPT2 Others Unspecified Inhibition = 39 % DrugMatrix in vivo data: Pathology

  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 NPC469731 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
0.9771 High Similarity NPC469721
0.954 High Similarity NPC471591
0.954 High Similarity NPC144823
0.9486 High Similarity NPC473409
0.9486 High Similarity NPC82741
0.9486 High Similarity NPC141405
0.9371 High Similarity NPC49172
0.931 High Similarity NPC74618
0.931 High Similarity NPC301941
0.931 High Similarity NPC214188
0.9209 High Similarity NPC475658
0.9209 High Similarity NPC473892
0.9195 High Similarity NPC290534
0.9138 High Similarity NPC207819
0.9138 High Similarity NPC126128
0.9138 High Similarity NPC298981
0.9138 High Similarity NPC110454
0.9138 High Similarity NPC473462
0.908 High Similarity NPC226001
0.908 High Similarity NPC469979
0.9034 High Similarity NPC475396
0.9029 High Similarity NPC475615
0.9023 High Similarity NPC225130
0.8526 High Similarity NPC156055
0.8462 Intermediate Similarity NPC152205
0.8462 Intermediate Similarity NPC475283
0.8432 Intermediate Similarity NPC470951
0.7609 Intermediate Similarity NPC179250
0.7609 Intermediate Similarity NPC50380
0.7584 Intermediate Similarity NPC470935
0.7584 Intermediate Similarity NPC471032
0.7542 Intermediate Similarity NPC258222
0.7527 Intermediate Similarity NPC473738
0.7487 Intermediate Similarity NPC90984
0.7486 Intermediate Similarity NPC474128
0.7377 Intermediate Similarity NPC156311
0.7337 Intermediate Similarity NPC107602
0.7333 Intermediate Similarity NPC277857
0.7333 Intermediate Similarity NPC115144
0.7308 Intermediate Similarity NPC475432
0.7247 Intermediate Similarity NPC100478
0.7247 Intermediate Similarity NPC222039
0.7222 Intermediate Similarity NPC5462
0.7216 Intermediate Similarity NPC213471
0.7174 Intermediate Similarity NPC127402
0.7158 Intermediate Similarity NPC109968
0.7119 Intermediate Similarity NPC204848
0.7119 Intermediate Similarity NPC41473
0.7119 Intermediate Similarity NPC312770
0.7119 Intermediate Similarity NPC14600
0.7119 Intermediate Similarity NPC160607
0.7079 Intermediate Similarity NPC299583
0.7069 Intermediate Similarity NPC475735
0.7069 Intermediate Similarity NPC473724
0.7045 Intermediate Similarity NPC303993
0.7027 Intermediate Similarity NPC47672
0.7017 Intermediate Similarity NPC78530
0.7017 Intermediate Similarity NPC135349
0.7011 Intermediate Similarity NPC474091
0.6971 Remote Similarity NPC114102
0.6938 Remote Similarity NPC254581
0.6935 Remote Similarity NPC7398
0.6932 Remote Similarity NPC214869
0.6915 Remote Similarity NPC233926
0.6902 Remote Similarity NPC245974
0.6895 Remote Similarity NPC123848
0.6889 Remote Similarity NPC474390
0.6889 Remote Similarity NPC296898
0.6872 Remote Similarity NPC309667
0.6872 Remote Similarity NPC475132
0.6872 Remote Similarity NPC474587
0.6868 Remote Similarity NPC470372
0.6863 Remote Similarity NPC41122
0.6863 Remote Similarity NPC318805
0.6845 Remote Similarity NPC152947
0.6833 Remote Similarity NPC474673
0.6833 Remote Similarity NPC475293
0.6831 Remote Similarity NPC477799
0.6831 Remote Similarity NPC477794
0.6831 Remote Similarity NPC477800
0.6828 Remote Similarity NPC76412
0.6818 Remote Similarity NPC99280
0.6818 Remote Similarity NPC195749
0.6818 Remote Similarity NPC35961
0.6818 Remote Similarity NPC52029
0.6813 Remote Similarity NPC262189
0.6812 Remote Similarity NPC234318
0.6811 Remote Similarity NPC274960
0.6811 Remote Similarity NPC473909
0.6811 Remote Similarity NPC143120
0.6796 Remote Similarity NPC85381
0.6794 Remote Similarity NPC471337
0.6793 Remote Similarity NPC247298
0.6791 Remote Similarity NPC182119
0.6779 Remote Similarity NPC50548
0.6772 Remote Similarity NPC275027
0.6765 Remote Similarity NPC29531
0.6761 Remote Similarity NPC155838
0.6761 Remote Similarity NPC72529
0.676 Remote Similarity NPC71888
0.676 Remote Similarity NPC120114
0.6758 Remote Similarity NPC260842
0.6757 Remote Similarity NPC28440
0.6757 Remote Similarity NPC171932
0.6748 Remote Similarity NPC471338
0.6748 Remote Similarity NPC474678
0.6737 Remote Similarity NPC56635
0.6736 Remote Similarity NPC38980
0.6731 Remote Similarity NPC144314
0.6723 Remote Similarity NPC5851
0.6723 Remote Similarity NPC86030
0.6721 Remote Similarity NPC55793
0.6721 Remote Similarity NPC22317
0.6715 Remote Similarity NPC475843
0.6705 Remote Similarity NPC319625
0.6705 Remote Similarity NPC292056
0.6705 Remote Similarity NPC41706
0.6705 Remote Similarity NPC111247
0.6705 Remote Similarity NPC147821
0.6705 Remote Similarity NPC153990
0.6705 Remote Similarity NPC186898
0.6705 Remote Similarity NPC118787
0.6705 Remote Similarity NPC251571
0.6705 Remote Similarity NPC183181
0.6705 Remote Similarity NPC163332
0.6704 Remote Similarity NPC474134
0.6704 Remote Similarity NPC131128
0.67 Remote Similarity NPC276120
0.67 Remote Similarity NPC32064
0.6686 Remote Similarity NPC194519
0.6684 Remote Similarity NPC88896
0.6683 Remote Similarity NPC149962
0.6667 Remote Similarity NPC473266
0.6667 Remote Similarity NPC470826
0.6667 Remote Similarity NPC22517
0.6667 Remote Similarity NPC477838
0.6667 Remote Similarity NPC470098
0.6667 Remote Similarity NPC477837
0.6667 Remote Similarity NPC475250
0.6667 Remote Similarity NPC227953
0.6651 Remote Similarity NPC471336
0.6651 Remote Similarity NPC470746
0.665 Remote Similarity NPC30779
0.6648 Remote Similarity NPC93882
0.6648 Remote Similarity NPC77861
0.6648 Remote Similarity NPC17837
0.6648 Remote Similarity NPC301713
0.6648 Remote Similarity NPC191037
0.6648 Remote Similarity NPC130595
0.6648 Remote Similarity NPC304630
0.6648 Remote Similarity NPC178284
0.6648 Remote Similarity NPC58607
0.6635 Remote Similarity NPC202866
0.6632 Remote Similarity NPC477612
0.663 Remote Similarity NPC266197
0.663 Remote Similarity NPC170694
0.663 Remote Similarity NPC245386
0.663 Remote Similarity NPC291101
0.663 Remote Similarity NPC66840
0.663 Remote Similarity NPC256307
0.6629 Remote Similarity NPC48990
0.6629 Remote Similarity NPC293701
0.6629 Remote Similarity NPC114901
0.6618 Remote Similarity NPC259071
0.6618 Remote Similarity NPC77435
0.6614 Remote Similarity NPC114659
0.6614 Remote Similarity NPC139699
0.6614 Remote Similarity NPC304048
0.6614 Remote Similarity NPC281549
0.6614 Remote Similarity NPC226153
0.6612 Remote Similarity NPC477798
0.6612 Remote Similarity NPC271942
0.6612 Remote Similarity NPC477797
0.6611 Remote Similarity NPC184447
0.6611 Remote Similarity NPC285078
0.6611 Remote Similarity NPC6854
0.6611 Remote Similarity NPC16208
0.6611 Remote Similarity NPC35932
0.6611 Remote Similarity NPC313737
0.6611 Remote Similarity NPC7903
0.6611 Remote Similarity NPC160991
0.6601 Remote Similarity NPC286119
0.6599 Remote Similarity NPC317272
0.6599 Remote Similarity NPC198741
0.6599 Remote Similarity NPC250846
0.6599 Remote Similarity NPC256012
0.6599 Remote Similarity NPC240841
0.6599 Remote Similarity NPC268503
0.6599 Remote Similarity NPC42549
0.6597 Remote Similarity NPC329343
0.6597 Remote Similarity NPC321972
0.6597 Remote Similarity NPC324517
0.6595 Remote Similarity NPC178054
0.6595 Remote Similarity NPC8577
0.6593 Remote Similarity NPC93783
0.6592 Remote Similarity NPC472338
0.6588 Remote Similarity NPC123859
0.6579 Remote Similarity NPC211561
0.6578 Remote Similarity NPC313414
0.6576 Remote Similarity NPC83289

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469731 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
0.6827 Remote Similarity NPD8095 Phase 1
0.6774 Remote Similarity NPD4123 Phase 3
0.6754 Remote Similarity NPD5773 Approved
0.6754 Remote Similarity NPD5772 Approved
0.6739 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6739 Remote Similarity NPD6331 Phase 2
0.6736 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6684 Remote Similarity NPD4675 Approved
0.6684 Remote Similarity NPD4678 Approved
0.6648 Remote Similarity NPD2674 Phase 3
0.6632 Remote Similarity NPD4005 Discontinued
0.6599 Remote Similarity NPD4010 Discontinued
0.6569 Remote Similarity NPD8054 Approved
0.6569 Remote Similarity NPD8053 Approved
0.6561 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6561 Remote Similarity NPD52 Approved
0.6561 Remote Similarity NPD7526 Approved
0.6561 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6526 Remote Similarity NPD2122 Discontinued
0.6522 Remote Similarity NPD2161 Phase 2
0.6505 Remote Similarity NPD3060 Approved
0.65 Remote Similarity NPD3144 Approved
0.65 Remote Similarity NPD3145 Approved
0.6495 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6495 Remote Similarity NPD7089 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7153 Discontinued
0.6443 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6417 Remote Similarity NPD4162 Approved
0.6392 Remote Similarity NPD3778 Approved
0.6374 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6354 Remote Similarity NPD3027 Phase 3
0.6349 Remote Similarity NPD5241 Discontinued
0.6339 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6339 Remote Similarity NPD1558 Phase 1
0.6339 Remote Similarity NPD1613 Approved
0.6335 Remote Similarity NPD4739 Approved
0.633 Remote Similarity NPD4236 Phase 3
0.633 Remote Similarity NPD4237 Approved
0.6327 Remote Similarity NPD2977 Approved
0.6327 Remote Similarity NPD2978 Approved
0.6316 Remote Similarity NPD7906 Approved
0.6313 Remote Similarity NPD8070 Approved
0.6311 Remote Similarity NPD2802 Phase 3
0.631 Remote Similarity NPD1375 Discontinued
0.6308 Remote Similarity NPD6072 Discontinued
0.6298 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6287 Remote Similarity NPD27 Approved
0.6287 Remote Similarity NPD2489 Approved
0.6275 Remote Similarity NPD8156 Discontinued
0.6269 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6269 Remote Similarity NPD3051 Approved
0.6268 Remote Similarity NPD4663 Approved
0.6263 Remote Similarity NPD7773 Phase 2
0.6238 Remote Similarity NPD2970 Approved
0.6238 Remote Similarity NPD2969 Approved
0.6237 Remote Similarity NPD3687 Approved
0.6237 Remote Similarity NPD3686 Approved
0.6231 Remote Similarity NPD7831 Phase 2
0.6231 Remote Similarity NPD7833 Phase 2
0.6231 Remote Similarity NPD7832 Clinical (unspecified phase)
0.6225 Remote Similarity NPD8099 Discontinued
0.6225 Remote Similarity NPD8251 Approved
0.6225 Remote Similarity NPD8252 Approved
0.6223 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6202 Remote Similarity NPD4578 Approved
0.6202 Remote Similarity NPD4577 Approved
0.6201 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6196 Remote Similarity NPD7477 Discontinued
0.619 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6188 Remote Similarity NPD6584 Phase 3
0.6184 Remote Similarity NPD7038 Approved
0.6184 Remote Similarity NPD7039 Approved
0.6183 Remote Similarity NPD8398 Clinical (unspecified phase)
0.6169 Remote Similarity NPD7201 Clinical (unspecified phase)
0.6166 Remote Similarity NPD7446 Clinical (unspecified phase)
0.6166 Remote Similarity NPD4160 Clinical (unspecified phase)
0.615 Remote Similarity NPD4055 Discovery
0.6135 Remote Similarity NPD7007 Discovery
0.6134 Remote Similarity NPD2184 Approved
0.6134 Remote Similarity NPD2183 Approved
0.6131 Remote Similarity NPD2563 Approved
0.6131 Remote Similarity NPD2560 Approved
0.6124 Remote Similarity NPD7311 Approved
0.6124 Remote Similarity NPD7310 Approved
0.6124 Remote Similarity NPD7313 Approved
0.6124 Remote Similarity NPD7312 Approved
0.612 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6114 Remote Similarity NPD7212 Phase 2
0.6114 Remote Similarity NPD7213 Phase 3
0.6108 Remote Similarity NPD6071 Discontinued
0.6103 Remote Similarity NPD6030 Approved
0.6103 Remote Similarity NPD6031 Approved
0.6096 Remote Similarity NPD5314 Approved
0.6096 Remote Similarity NPD3054 Approved
0.6096 Remote Similarity NPD3052 Approved
0.6095 Remote Similarity NPD7309 Approved
0.6091 Remote Similarity NPD3296 Phase 1
0.6082 Remote Similarity NPD3985 Discontinued
0.6082 Remote Similarity NPD7447 Phase 1
0.6082 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6082 Remote Similarity NPD3536 Discontinued
0.608 Remote Similarity NPD7046 Clinical (unspecified phase)
0.6078 Remote Similarity NPD4083 Discontinued
0.6075 Remote Similarity NPD3061 Approved
0.6075 Remote Similarity NPD3062 Approved
0.6075 Remote Similarity NPD3059 Approved
0.6073 Remote Similarity NPD5177 Phase 3
0.607 Remote Similarity NPD5604 Discontinued
0.6066 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6062 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6056 Remote Similarity NPD2843 Phase 2
0.6056 Remote Similarity NPD2845 Phase 2
0.6054 Remote Similarity NPD5718 Phase 2
0.6047 Remote Similarity NPD7125 Discontinued
0.6031 Remote Similarity NPD1774 Approved
0.603 Remote Similarity NPD5722 Discontinued
0.6022 Remote Similarity NPD839 Approved
0.6022 Remote Similarity NPD840 Approved
0.6022 Remote Similarity NPD6583 Phase 3
0.6022 Remote Similarity NPD6582 Phase 2
0.6021 Remote Similarity NPD7037 Approved
0.6019 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6011 Remote Similarity NPD1772 Clinical (unspecified phase)
0.601 Remote Similarity NPD5307 Clinical (unspecified phase)
0.601 Remote Similarity NPD2677 Approved
0.6009 Remote Similarity NPD6842 Approved
0.6009 Remote Similarity NPD7243 Clinical (unspecified phase)
0.6009 Remote Similarity NPD6841 Approved
0.6009 Remote Similarity NPD6843 Phase 3
0.6 Remote Similarity NPD6688 Approved
0.6 Remote Similarity NPD6687 Approved
0.599 Remote Similarity NPD7493 Clinical (unspecified phase)
0.5989 Remote Similarity NPD2922 Phase 1
0.5981 Remote Similarity NPD6996 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6184 Discontinued
0.598 Remote Similarity NPD7438 Suspended
0.5979 Remote Similarity NPD7124 Phase 2
0.5978 Remote Similarity NPD4993 Discontinued
0.5973 Remote Similarity NPD7590 Clinical (unspecified phase)
0.5971 Remote Similarity NPD6168 Clinical (unspecified phase)
0.5971 Remote Similarity NPD6166 Phase 2
0.5971 Remote Similarity NPD6167 Clinical (unspecified phase)
0.597 Remote Similarity NPD6063 Approved
0.5968 Remote Similarity NPD5109 Approved
0.5968 Remote Similarity NPD5111 Phase 2
0.5968 Remote Similarity NPD5110 Phase 2
0.5967 Remote Similarity NPD2231 Phase 2
0.5967 Remote Similarity NPD2235 Phase 2
0.5963 Remote Similarity NPD4604 Approved
0.5963 Remote Similarity NPD4605 Approved
0.596 Remote Similarity NPD6523 Clinical (unspecified phase)
0.596 Remote Similarity NPD3866 Clinical (unspecified phase)
0.5953 Remote Similarity NPD5641 Discontinued
0.5949 Remote Similarity NPD4357 Discontinued
0.5949 Remote Similarity NPD6087 Phase 1
0.5946 Remote Similarity NPD4908 Phase 1
0.5942 Remote Similarity NPD3489 Phase 3
0.5941 Remote Similarity NPD4868 Clinical (unspecified phase)
0.5941 Remote Similarity NPD4581 Clinical (unspecified phase)
0.5941 Remote Similarity NPD6788 Approved
0.5936 Remote Similarity NPD1423 Approved
0.5934 Remote Similarity NPD1669 Approved
0.5931 Remote Similarity NPD4666 Phase 3
0.5928 Remote Similarity NPD2219 Phase 1
0.5924 Remote Similarity NPD7549 Discontinued
0.5924 Remote Similarity NPD3936 Clinical (unspecified phase)
0.592 Remote Similarity NPD5563 Clinical (unspecified phase)
0.5918 Remote Similarity NPD1771 Clinical (unspecified phase)
0.5918 Remote Similarity NPD7019 Approved
0.5918 Remote Similarity NPD7020 Approved
0.5917 Remote Similarity NPD7667 Clinical (unspecified phase)
0.5907 Remote Similarity NPD6377 Clinical (unspecified phase)
0.5905 Remote Similarity NPD7993 Clinical (unspecified phase)
0.5904 Remote Similarity NPD2238 Phase 2
0.59 Remote Similarity NPD4773 Phase 2
0.59 Remote Similarity NPD4772 Phase 2
0.5896 Remote Similarity NPD7546 Discontinued
0.5895 Remote Similarity NPD6896 Approved
0.5895 Remote Similarity NPD6895 Approved
0.5889 Remote Similarity NPD9381 Approved
0.5889 Remote Similarity NPD9384 Approved
0.5886 Remote Similarity NPD821 Approved
0.5885 Remote Similarity NPD3656 Approved
0.5885 Remote Similarity NPD7266 Discontinued
0.5882 Remote Similarity NPD4907 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3056 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5709 Phase 3
0.5882 Remote Similarity NPD6812 Clinical (unspecified phase)
0.588 Remote Similarity NPD2488 Approved
0.588 Remote Similarity NPD2490 Approved
0.5879 Remote Similarity NPD7261 Clinical (unspecified phase)
0.5879 Remote Similarity NPD2337 Clinical (unspecified phase)
0.5877 Remote Similarity NPD7827 Phase 1
0.5874 Remote Similarity NPD7608 Discontinued
0.5871 Remote Similarity NPD4433 Discontinued
0.5869 Remote Similarity NPD7090 Clinical (unspecified phase)
0.5867 Remote Similarity NPD2752 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46848333
ChEMBL   CHEMBL1163974
ZINC  

Physicochemical Properties

Molecular Weight:  1029.80
ALogP:  0.5227
MLogP:  2.89
XLogP:  6.565
# Rotatable Bonds:  13
Polar Surface Area:  261.26
# H-Bond Aceptor:  8
# H-Bond Donor:  7
# Rings:  4
# Heavy Atoms:  55

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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