Natural Product: NPC471645

Natural Product ID:  NPC471645
Common Name:   Fusaristatin A
IUPAC Name:   3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]propanamide
Synonyms:  
Molecular Formula:   C36H58N4O7
Standard InCHIKey:  MNMRSBPSTNMOQK-MAUBWLBLSA-N
Standard InCHI:  InChI=1S/C36H58N4O7/c1-8-9-10-11-13-23(2)14-12-15-24(3)16-19-30(41)25(4)17-20-31-27(6)34(44)39-28(7)35(45)38-22-26(5)33(43)40-29(36(46)47-31)18-21-32(37)42/h15-16,19,23,25-27,29,31H,7-14,17-18,20-22H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)/b19-16+,24-15+
Canonical SMILES:  CCCCCCC(CC/C=C(/C=C/C(=O)C(CCC1OC(=O)C(CCC(=N)O)N=C(O)C(C)CN=C(C(=C)N=C(C1C)O)O)C)C)C
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
NPO25042 Fusarium tricinctum Species Nectriaceae Eukaryota PMID[24175613]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 64 ug/ml 10560729
NPT19 Organism Escherichia coli Escherichia coli MIC > 64 ug/ml 10560729
NPT1118 Organism Streptococcus pneumoniae Streptococcus pneumoniae MIC > 64 ug/ml 18183025
NPT2709 Organism Bacillus subtilis subsp. subtilis str. 168 Bacillus subtilis subsp. subtilis str. 168 MIC > 64 ug/ml 19349520
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 64 ug/ml 19349520
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC > 64 ug/ml 19349520

  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 NPC471645 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
0.7377 Intermediate Similarity NPC316325
0.7217 Intermediate Similarity NPC316250
0.719 Intermediate Similarity NPC469865
0.7121 Intermediate Similarity NPC314361
0.7119 Intermediate Similarity NPC472615
0.7091 Intermediate Similarity NPC39290
0.7091 Intermediate Similarity NPC159369
0.7083 Intermediate Similarity NPC473578
0.7083 Intermediate Similarity NPC133729
0.7077 Intermediate Similarity NPC329919
0.7077 Intermediate Similarity NPC477793
0.7064 Intermediate Similarity NPC472614
0.7034 Intermediate Similarity NPC472616
0.7 Intermediate Similarity NPC473249
0.6967 Remote Similarity NPC21713
0.6967 Remote Similarity NPC475608
0.696 Remote Similarity NPC27413
0.696 Remote Similarity NPC271621
0.696 Remote Similarity NPC59751
0.6917 Remote Similarity NPC315531
0.6891 Remote Similarity NPC74035
0.6885 Remote Similarity NPC477997
0.686 Remote Similarity NPC475150
0.6842 Remote Similarity NPC5418
0.6825 Remote Similarity NPC475642
0.6797 Remote Similarity NPC310467
0.6797 Remote Similarity NPC473808
0.6786 Remote Similarity NPC477729
0.6754 Remote Similarity NPC472613
0.6746 Remote Similarity NPC315652
0.6746 Remote Similarity NPC7905
0.6744 Remote Similarity NPC315915
0.6724 Remote Similarity NPC195645
0.6724 Remote Similarity NPC180722
0.6724 Remote Similarity NPC175614
0.6724 Remote Similarity NPC165332
0.672 Remote Similarity NPC5485
0.6719 Remote Similarity NPC169328
0.6694 Remote Similarity NPC473252
0.6694 Remote Similarity NPC154601
0.6641 Remote Similarity NPC16709
0.6641 Remote Similarity NPC315783
0.6641 Remote Similarity NPC9714
0.6641 Remote Similarity NPC314629
0.664 Remote Similarity NPC1111
0.664 Remote Similarity NPC261750
0.6639 Remote Similarity NPC313234
0.6638 Remote Similarity NPC189764
0.6638 Remote Similarity NPC233273
0.6638 Remote Similarity NPC205546
0.6638 Remote Similarity NPC50902
0.6636 Remote Similarity NPC227051
0.6615 Remote Similarity NPC475383
0.6615 Remote Similarity NPC156379
0.6615 Remote Similarity NPC314293
0.6614 Remote Similarity NPC30196
0.6612 Remote Similarity NPC14537
0.6607 Remote Similarity NPC477959
0.6589 Remote Similarity NPC241050
0.6583 Remote Similarity NPC72401
0.6583 Remote Similarity NPC325339
0.6569 Remote Similarity NPC78189
0.6565 Remote Similarity NPC190663
0.6562 Remote Similarity NPC6531
0.6562 Remote Similarity NPC201968
0.6557 Remote Similarity NPC271269
0.6557 Remote Similarity NPC475918
0.6557 Remote Similarity NPC201128
0.6555 Remote Similarity NPC473224
0.6545 Remote Similarity NPC145748
0.6545 Remote Similarity NPC155670
0.6545 Remote Similarity NPC95478
0.6532 Remote Similarity NPC298484
0.6529 Remote Similarity NPC215988
0.6529 Remote Similarity NPC469895
0.6525 Remote Similarity NPC476344
0.6519 Remote Similarity NPC316205
0.6519 Remote Similarity NPC315387
0.6518 Remote Similarity NPC122502
0.6512 Remote Similarity NPC296361
0.6508 Remote Similarity NPC60432
0.6504 Remote Similarity NPC251330
0.6496 Remote Similarity NPC150041
0.6493 Remote Similarity NPC204556
0.6476 Remote Similarity NPC86064
0.6475 Remote Similarity NPC205176
0.6475 Remote Similarity NPC472430
0.6471 Remote Similarity NPC234542
0.6471 Remote Similarity NPC132931
0.6466 Remote Similarity NPC160493
0.6462 Remote Similarity NPC313802
0.6462 Remote Similarity NPC477515
0.6462 Remote Similarity NPC314268
0.6462 Remote Similarity NPC67917
0.646 Remote Similarity NPC86005
0.6455 Remote Similarity NPC474312
0.6452 Remote Similarity NPC70235
0.6441 Remote Similarity NPC123141
0.6441 Remote Similarity NPC475503
0.6439 Remote Similarity NPC80150
0.6439 Remote Similarity NPC273185
0.6435 Remote Similarity NPC313670
0.6429 Remote Similarity NPC230889
0.6429 Remote Similarity NPC29501
0.6429 Remote Similarity NPC170375
0.6418 Remote Similarity NPC309525
0.6406 Remote Similarity NPC103391
0.6406 Remote Similarity NPC472536
0.6406 Remote Similarity NPC50694
0.6403 Remote Similarity NPC472428
0.64 Remote Similarity NPC329305
0.6393 Remote Similarity NPC474563
0.6387 Remote Similarity NPC475646
0.6381 Remote Similarity NPC43219
0.6379 Remote Similarity NPC314500
0.6372 Remote Similarity NPC164393
0.6364 Remote Similarity NPC469515
0.6349 Remote Similarity NPC476290
0.6349 Remote Similarity NPC127578
0.6343 Remote Similarity NPC470650
0.6343 Remote Similarity NPC314512
0.6343 Remote Similarity NPC470654
0.6343 Remote Similarity NPC470653
0.6343 Remote Similarity NPC313333
0.6343 Remote Similarity NPC313342
0.6343 Remote Similarity NPC314451
0.632 Remote Similarity NPC307903
0.632 Remote Similarity NPC140251
0.6316 Remote Similarity NPC478015
0.6316 Remote Similarity NPC478014
0.6316 Remote Similarity NPC478016
0.6308 Remote Similarity NPC209734
0.6304 Remote Similarity NPC120335
0.6301 Remote Similarity NPC316249
0.6288 Remote Similarity NPC237420
0.6279 Remote Similarity NPC476814
0.6279 Remote Similarity NPC476813
0.6276 Remote Similarity NPC193753
0.6276 Remote Similarity NPC160222
0.6276 Remote Similarity NPC91953
0.627 Remote Similarity NPC24389
0.626 Remote Similarity NPC55336
0.625 Remote Similarity NPC476269
0.625 Remote Similarity NPC475438
0.625 Remote Similarity NPC170377
0.625 Remote Similarity NPC265662
0.624 Remote Similarity NPC315426
0.6239 Remote Similarity NPC319473
0.6239 Remote Similarity NPC474833
0.623 Remote Similarity NPC175531
0.6228 Remote Similarity NPC316426
0.6228 Remote Similarity NPC315395
0.6222 Remote Similarity NPC469494
0.622 Remote Similarity NPC122926
0.622 Remote Similarity NPC113012
0.6207 Remote Similarity NPC197921
0.6202 Remote Similarity NPC273814
0.6195 Remote Similarity NPC472957
0.6195 Remote Similarity NPC472958
0.619 Remote Similarity NPC171734
0.619 Remote Similarity NPC471636
0.619 Remote Similarity NPC287572
0.619 Remote Similarity NPC207820
0.6187 Remote Similarity NPC139585
0.6187 Remote Similarity NPC316401
0.6186 Remote Similarity NPC476049
0.6183 Remote Similarity NPC476190
0.6183 Remote Similarity NPC147707
0.6182 Remote Similarity NPC314854
0.6182 Remote Similarity NPC313911
0.6172 Remote Similarity NPC12270
0.6167 Remote Similarity NPC473291
0.6164 Remote Similarity NPC469360
0.6161 Remote Similarity NPC47135
0.616 Remote Similarity NPC472433
0.6159 Remote Similarity NPC315809
0.6159 Remote Similarity NPC314050
0.6148 Remote Similarity NPC316133
0.6148 Remote Similarity NPC318445
0.6143 Remote Similarity NPC133089
0.6142 Remote Similarity NPC474725
0.614 Remote Similarity NPC197903
0.614 Remote Similarity NPC99395
0.614 Remote Similarity NPC137033
0.6131 Remote Similarity NPC314282
0.6126 Remote Similarity NPC474510
0.6121 Remote Similarity NPC227379
0.6121 Remote Similarity NPC474471
0.6119 Remote Similarity NPC315188
0.6111 Remote Similarity NPC477462
0.6111 Remote Similarity NPC475800
0.6107 Remote Similarity NPC477554
0.6106 Remote Similarity NPC11620
0.6103 Remote Similarity NPC204639
0.6102 Remote Similarity NPC472264
0.6098 Remote Similarity NPC474873
0.6095 Remote Similarity NPC478256
0.6091 Remote Similarity NPC478017
0.6091 Remote Similarity NPC315131
0.6091 Remote Similarity NPC192006

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471645 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
0.7377 Intermediate Similarity NPD7500 Approved
0.725 Intermediate Similarity NPD7116 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7739 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6413 Approved
0.7 Intermediate Similarity NPD7746 Phase 1
0.7 Intermediate Similarity NPD7747 Phase 1
0.6953 Remote Similarity NPD7623 Phase 3
0.6953 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6421 Discontinued
0.6772 Remote Similarity NPD7641 Discontinued
0.6724 Remote Similarity NPD7839 Suspended
0.6716 Remote Similarity NPD6914 Discontinued
0.6641 Remote Similarity NPD7829 Approved
0.6641 Remote Similarity NPD7830 Approved
0.6609 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6579 Remote Similarity NPD6094 Approved
0.6579 Remote Similarity NPD6095 Approved
0.6529 Remote Similarity NPD2258 Approved
0.6529 Remote Similarity NPD2259 Approved
0.6489 Remote Similarity NPD8444 Approved
0.6429 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6379 Remote Similarity NPD7983 Approved
0.6349 Remote Similarity NPD6420 Discontinued
0.6343 Remote Similarity NPD8299 Approved
0.6343 Remote Similarity NPD8340 Approved
0.6343 Remote Similarity NPD8341 Approved
0.6343 Remote Similarity NPD8342 Approved
0.6308 Remote Similarity NPD7505 Discontinued
0.6303 Remote Similarity NPD4228 Discovery
0.6232 Remote Similarity NPD8391 Approved
0.6232 Remote Similarity NPD8390 Approved
0.6232 Remote Similarity NPD8392 Approved
0.6176 Remote Similarity NPD8451 Approved
0.6172 Remote Similarity NPD1719 Phase 1
0.6165 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6161 Remote Similarity NPD7345 Approved
0.6148 Remote Similarity NPD7642 Approved
0.6131 Remote Similarity NPD8448 Approved
0.6091 Remote Similarity NPD7918 Clinical (unspecified phase)
0.6091 Remote Similarity NPD7917 Clinical (unspecified phase)
0.6061 Remote Similarity NPD6935 Phase 3
0.6061 Remote Similarity NPD6936 Clinical (unspecified phase)
0.605 Remote Similarity NPD5778 Approved
0.605 Remote Similarity NPD5779 Approved
0.6032 Remote Similarity NPD4211 Phase 1
0.6 Remote Similarity NPD8394 Approved
0.5946 Remote Similarity NPD3732 Approved
0.5942 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5942 Remote Similarity NPD8273 Phase 1
0.594 Remote Similarity NPD1348 Approved
0.5931 Remote Similarity NPD6333 Approved
0.5931 Remote Similarity NPD6334 Approved
0.5926 Remote Similarity NPD2217 Approved
0.5926 Remote Similarity NPD2218 Phase 2
0.5918 Remote Similarity NPD6077 Discontinued
0.5903 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5899 Remote Similarity NPD8074 Phase 3
0.5896 Remote Similarity NPD6918 Phase 1
0.5887 Remote Similarity NPD6404 Discontinued
0.5882 Remote Similarity NPD7838 Discovery
0.5877 Remote Similarity NPD6435 Approved
0.585 Remote Similarity NPD6852 Discontinued
0.5839 Remote Similarity NPD8080 Discontinued
0.5833 Remote Similarity NPD8415 Approved
0.5826 Remote Similarity NPD7154 Phase 3
0.5811 Remote Similarity NPD6865 Phase 2
0.5811 Remote Similarity NPD6864 Phase 2
0.5798 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5798 Remote Similarity NPD6101 Approved
0.5782 Remote Similarity NPD8173 Phase 2
0.5782 Remote Similarity NPD8172 Phase 2
0.5781 Remote Similarity NPD5357 Phase 1
0.5781 Remote Similarity NPD1040 Phase 2
0.5764 Remote Similarity NPD4738 Phase 2
0.575 Remote Similarity NPD6698 Approved
0.575 Remote Similarity NPD8522 Clinical (unspecified phase)
0.575 Remote Similarity NPD46 Approved
0.5745 Remote Similarity NPD8337 Approved
0.5745 Remote Similarity NPD8336 Approved
0.5734 Remote Similarity NPD7260 Phase 2
0.5726 Remote Similarity NPD5363 Approved
0.5725 Remote Similarity NPD2838 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1376 Discontinued
0.5704 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6411 Approved
0.5702 Remote Similarity NPD5368 Approved
0.5694 Remote Similarity NPD8338 Approved
0.5691 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6944 Clinical (unspecified phase)
0.568 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5678 Remote Similarity NPD5786 Approved
0.5662 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5656 Remote Similarity NPD2252 Approved
0.5656 Remote Similarity NPD2251 Approved
0.5652 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5652 Remote Similarity NPD6908 Approved
0.5652 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5652 Remote Similarity NPD6909 Approved
0.5652 Remote Similarity NPD5981 Approved
0.5646 Remote Similarity NPD8265 Approved
0.562 Remote Similarity NPD2132 Phase 3
0.562 Remote Similarity NPD5785 Approved

Structure

External Identifiers

PubChem CID   76327984
ChEMBL   CHEMBL3086839
ZINC  

Physicochemical Properties

Molecular Weight:  658.43
ALogP:  0.8329
MLogP:  4.21
XLogP:  7.832
# Rotatable Bonds:  27
Polar Surface Area:  185.22
# H-Bond Aceptor:  11
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  47

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