Natural Product: NPC469578

Natural Product ID:  NPC469578
Common Name:   n.a.
IUPAC Name:  
Synonyms:   (-)-Discorhabdin L
Molecular Formula:   C18H13N3O3S
Standard InCHIKey:  QJMJSLBHDYZDDN-GXSNEXBESA-O
Standard InCHI:  InChI=1S/C18H13N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,9,14,17,24H,1-2,4H2,(H,19,20,23)/p+1/t9-,14?,17-,18+/m0/s1
Canonical SMILES:  O=C1c2[n-]cc3c2C2=C4C1=[NH+][C@H]1SC5=CC(=O)C([N+]2CC3)[C@@H]([C@@]45C1)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
NPO33184 sceptrella sp. Species Latrunculiidae Eukaryota Korea PMID[20055495]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 = 4500 nM 26787274
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 25 ug/ml 25621853
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 50 ug/ml 17279798
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 12.5 ug/ml 25136754
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 100 ug/ml 18598080
NPT1190 Organism Salmonella enterica Salmonella enterica MIC = 100 ug/ml PubChem BioAssay data set
NPT1821 Individual Protein Sortase Staphylococcus aureus IC50 = 129700 nM 12105963
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 17844994

  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 NPC469578 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
0.9681 High Similarity NPC469562
0.9681 High Similarity NPC220594
0.9626 High Similarity NPC469577
0.9626 High Similarity NPC475410
0.9583 High Similarity NPC477416
0.9519 High Similarity NPC469563
0.8967 High Similarity NPC469359
0.8698 High Similarity NPC476143
0.8384 Intermediate Similarity NPC476252
0.8325 Intermediate Similarity NPC469544
0.8308 Intermediate Similarity NPC143075
0.8041 Intermediate Similarity NPC23476
0.8041 Intermediate Similarity NPC474259
0.8041 Intermediate Similarity NPC477415
0.7839 Intermediate Similarity NPC225622
0.7839 Intermediate Similarity NPC477414
0.7839 Intermediate Similarity NPC221726
0.76 Intermediate Similarity NPC268966
0.755 Intermediate Similarity NPC473628
0.7513 Intermediate Similarity NPC262338
0.7426 Intermediate Similarity NPC475874
0.7374 Intermediate Similarity NPC182940
0.733 Intermediate Similarity NPC292361
0.7299 Intermediate Similarity NPC88115
0.7286 Intermediate Similarity NPC234403
0.7286 Intermediate Similarity NPC79777
0.7286 Intermediate Similarity NPC106757
0.7098 Intermediate Similarity NPC474492
0.7094 Intermediate Similarity NPC477420
0.7094 Intermediate Similarity NPC477418
0.7062 Intermediate Similarity NPC470680
0.7062 Intermediate Similarity NPC100104
0.6976 Remote Similarity NPC474258
0.6963 Remote Similarity NPC473878
0.6934 Remote Similarity NPC477044
0.6934 Remote Similarity NPC477041
0.6927 Remote Similarity NPC217021
0.6927 Remote Similarity NPC470679
0.6909 Remote Similarity NPC477413
0.6908 Remote Similarity NPC473946
0.6852 Remote Similarity NPC98715
0.6837 Remote Similarity NPC98864
0.6822 Remote Similarity NPC477045
0.682 Remote Similarity NPC477043
0.6818 Remote Similarity NPC274981
0.6794 Remote Similarity NPC103119
0.6788 Remote Similarity NPC471655
0.6771 Remote Similarity NPC100726
0.6758 Remote Similarity NPC225821
0.6758 Remote Similarity NPC46225
0.6744 Remote Similarity NPC474767
0.6738 Remote Similarity NPC63279
0.6729 Remote Similarity NPC78767
0.6729 Remote Similarity NPC473814
0.6727 Remote Similarity NPC127677
0.6727 Remote Similarity NPC258062
0.6714 Remote Similarity NPC157828
0.6714 Remote Similarity NPC195239
0.6714 Remote Similarity NPC255909
0.6709 Remote Similarity NPC297642
0.6682 Remote Similarity NPC11445
0.6667 Remote Similarity NPC186068
0.6651 Remote Similarity NPC328596
0.6651 Remote Similarity NPC328318
0.6651 Remote Similarity NPC74153
0.665 Remote Similarity NPC476446
0.665 Remote Similarity NPC78375
0.665 Remote Similarity NPC469813
0.6649 Remote Similarity NPC102664
0.6636 Remote Similarity NPC93390
0.6636 Remote Similarity NPC175602
0.6636 Remote Similarity NPC294693
0.6624 Remote Similarity NPC165743
0.6622 Remote Similarity NPC61038
0.6616 Remote Similarity NPC213914
0.6607 Remote Similarity NPC151976
0.6607 Remote Similarity NPC87856
0.6606 Remote Similarity NPC300183
0.6591 Remote Similarity NPC473239
0.6589 Remote Similarity NPC473821
0.6578 Remote Similarity NPC267965
0.6569 Remote Similarity NPC302647
0.6547 Remote Similarity NPC271862
0.6544 Remote Similarity NPC248782
0.6538 Remote Similarity NPC477175
0.6538 Remote Similarity NPC470730
0.6538 Remote Similarity NPC477042
0.6538 Remote Similarity NPC471997
0.652 Remote Similarity NPC132211
0.6515 Remote Similarity NPC209362
0.6514 Remote Similarity NPC123395
0.6511 Remote Similarity NPC475969
0.6511 Remote Similarity NPC475859
0.6504 Remote Similarity NPC207866
0.6498 Remote Similarity NPC167710
0.6498 Remote Similarity NPC475635
0.6493 Remote Similarity NPC311282
0.6486 Remote Similarity NPC317373
0.648 Remote Similarity NPC123906
0.6479 Remote Similarity NPC209917
0.6468 Remote Similarity NPC470729
0.6468 Remote Similarity NPC477176
0.6465 Remote Similarity NPC251391
0.6465 Remote Similarity NPC216550
0.646 Remote Similarity NPC471194
0.646 Remote Similarity NPC471193
0.6456 Remote Similarity NPC477976
0.6449 Remote Similarity NPC154339
0.6447 Remote Similarity NPC204491
0.6447 Remote Similarity NPC203614
0.6447 Remote Similarity NPC471192
0.6445 Remote Similarity NPC207851
0.6442 Remote Similarity NPC157583
0.6441 Remote Similarity NPC477177
0.6441 Remote Similarity NPC327592
0.6441 Remote Similarity NPC474877
0.6438 Remote Similarity NPC19170
0.6435 Remote Similarity NPC267343
0.6426 Remote Similarity NPC297862
0.6419 Remote Similarity NPC472285
0.6409 Remote Similarity NPC252338
0.6402 Remote Similarity NPC75544
0.6398 Remote Similarity NPC163055
0.6395 Remote Similarity NPC476817
0.6388 Remote Similarity NPC110182
0.6379 Remote Similarity NPC2395
0.6368 Remote Similarity NPC141428
0.6368 Remote Similarity NPC46895
0.6347 Remote Similarity NPC227582
0.6346 Remote Similarity NPC139763
0.6344 Remote Similarity NPC72956
0.634 Remote Similarity NPC267926
0.6339 Remote Similarity NPC472065
0.6335 Remote Similarity NPC121327
0.6325 Remote Similarity NPC266192
0.6325 Remote Similarity NPC147446
0.6323 Remote Similarity NPC138562
0.6316 Remote Similarity NPC6865
0.6316 Remote Similarity NPC153980
0.6314 Remote Similarity NPC57690
0.6313 Remote Similarity NPC47190
0.6304 Remote Similarity NPC470731
0.6303 Remote Similarity NPC61011
0.6303 Remote Similarity NPC73994
0.6296 Remote Similarity NPC469489
0.6293 Remote Similarity NPC269270
0.6291 Remote Similarity NPC228835
0.629 Remote Similarity NPC103361
0.6288 Remote Similarity NPC475602
0.6288 Remote Similarity NPC317752
0.6286 Remote Similarity NPC248454
0.6279 Remote Similarity NPC17059
0.6278 Remote Similarity NPC143977
0.6277 Remote Similarity NPC477715
0.6267 Remote Similarity NPC472064
0.6266 Remote Similarity NPC14686
0.6262 Remote Similarity NPC41717
0.6256 Remote Similarity NPC202812
0.6256 Remote Similarity NPC283219
0.6256 Remote Similarity NPC126709
0.6256 Remote Similarity NPC248041
0.6255 Remote Similarity NPC229893
0.625 Remote Similarity NPC70155
0.625 Remote Similarity NPC281049
0.625 Remote Similarity NPC473310
0.625 Remote Similarity NPC477714
0.6245 Remote Similarity NPC318299
0.6245 Remote Similarity NPC476491
0.6244 Remote Similarity NPC159125
0.6244 Remote Similarity NPC131887
0.6234 Remote Similarity NPC470732
0.6229 Remote Similarity NPC235885
0.6216 Remote Similarity NPC284338
0.6216 Remote Similarity NPC81535
0.6213 Remote Similarity NPC312942
0.6213 Remote Similarity NPC327095
0.6209 Remote Similarity NPC83774
0.6205 Remote Similarity NPC260900
0.6205 Remote Similarity NPC472063
0.6205 Remote Similarity NPC472069
0.6205 Remote Similarity NPC472062
0.62 Remote Similarity NPC313889
0.6199 Remote Similarity NPC272483
0.6193 Remote Similarity NPC114974
0.6192 Remote Similarity NPC313966
0.6192 Remote Similarity NPC314254
0.619 Remote Similarity NPC203468
0.619 Remote Similarity NPC149155
0.619 Remote Similarity NPC110500
0.6186 Remote Similarity NPC40455
0.6184 Remote Similarity NPC472070
0.6182 Remote Similarity NPC135950
0.6181 Remote Similarity NPC105811
0.6179 Remote Similarity NPC11126
0.6171 Remote Similarity NPC34837
0.6169 Remote Similarity NPC70406
0.6167 Remote Similarity NPC290529
0.6164 Remote Similarity NPC472292
0.6162 Remote Similarity NPC467188
0.6161 Remote Similarity NPC267885

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469578 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
0.7054 Intermediate Similarity NPD6173 Approved
0.6744 Remote Similarity NPD6137 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8169 Discontinued
0.6561 Remote Similarity NPD7289 Clinical (unspecified phase)
0.6507 Remote Similarity NPD3178 Discontinued
0.6491 Remote Similarity NPD2787 Clinical (unspecified phase)
0.6425 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6419 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6394 Remote Similarity NPD6044 Discontinued
0.6376 Remote Similarity NPD3389 Approved
0.6376 Remote Similarity NPD3394 Approved
0.6376 Remote Similarity NPD3393 Approved
0.634 Remote Similarity NPD8289 Discontinued
0.6326 Remote Similarity NPD6068 Discontinued
0.6318 Remote Similarity NPD276 Clinical (unspecified phase)
0.63 Remote Similarity NPD6204 Clinical (unspecified phase)
0.6295 Remote Similarity NPD8115 Approved
0.6295 Remote Similarity NPD8272 Phase 2
0.6295 Remote Similarity NPD8114 Approved
0.6293 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6291 Remote Similarity NPD1096 Discontinued
0.6291 Remote Similarity NPD2096 Phase 2
0.6291 Remote Similarity NPD2091 Phase 2
0.6283 Remote Similarity NPD4959 Approved
0.6283 Remote Similarity NPD2509 Approved
0.6283 Remote Similarity NPD2510 Approved
0.6283 Remote Similarity NPD4960 Approved
0.6256 Remote Similarity NPD3968 Approved
0.6255 Remote Similarity NPD2893 Phase 3
0.625 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6244 Remote Similarity NPD2095 Phase 2
0.6244 Remote Similarity NPD2094 Phase 2
0.6244 Remote Similarity NPD2092 Phase 2
0.6244 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6239 Remote Similarity NPD3411 Phase 2
0.6239 Remote Similarity NPD3410 Approved
0.6225 Remote Similarity NPD2511 Approved
0.6222 Remote Similarity NPD5426 Phase 3
0.6222 Remote Similarity NPD4905 Approved
0.6222 Remote Similarity NPD5901 Discontinued
0.6222 Remote Similarity NPD4906 Approved
0.6222 Remote Similarity NPD4903 Approved
0.622 Remote Similarity NPD750 Phase 2
0.6219 Remote Similarity NPD180 Clinical (unspecified phase)
0.6202 Remote Similarity NPD1575 Approved
0.6202 Remote Similarity NPD1573 Approved
0.6197 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6195 Remote Similarity NPD4904 Approved
0.6195 Remote Similarity NPD7001 Phase 3
0.6193 Remote Similarity NPD2336 Approved
0.619 Remote Similarity NPD482 Approved
0.6188 Remote Similarity NPD5257 Clinical (unspecified phase)
0.6188 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6181 Remote Similarity NPD4703 Approved
0.6181 Remote Similarity NPD4702 Approved
0.6176 Remote Similarity NPD2213 Approved
0.6176 Remote Similarity NPD2214 Approved
0.6173 Remote Similarity NPD946 Discontinued
0.6167 Remote Similarity NPD4415 Approved
0.6161 Remote Similarity NPD7817 Phase 1
0.6161 Remote Similarity NPD7903 Clinical (unspecified phase)
0.6157 Remote Similarity NPD7998 Clinical (unspecified phase)
0.615 Remote Similarity NPD1291 Clinical (unspecified phase)
0.6143 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6143 Remote Similarity NPD6999 Discontinued
0.614 Remote Similarity NPD7665 Phase 2
0.614 Remote Similarity NPD7666 Phase 3
0.6133 Remote Similarity NPD7187 Phase 2
0.6133 Remote Similarity NPD5461 Discontinued
0.613 Remote Similarity NPD3915 Approved
0.6123 Remote Similarity NPD3967 Approved
0.6123 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6119 Remote Similarity NPD1977 Clinical (unspecified phase)
0.6116 Remote Similarity NPD5043 Discontinued
0.6114 Remote Similarity NPD5510 Approved
0.6111 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6111 Remote Similarity NPD751 Clinical (unspecified phase)
0.6109 Remote Similarity NPD7618 Phase 3
0.6109 Remote Similarity NPD7619 Phase 3
0.6106 Remote Similarity NPD4643 Clinical (unspecified phase)
0.6104 Remote Similarity NPD3917 Approved
0.6104 Remote Similarity NPD7195 Clinical (unspecified phase)
0.6104 Remote Similarity NPD3918 Approved
0.6104 Remote Similarity NPD3916 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6665 Discontinued
0.6089 Remote Similarity NPD7727 Phase 2
0.6089 Remote Similarity NPD5017 Discontinued
0.6085 Remote Similarity NPD749 Clinical (unspecified phase)
0.6081 Remote Similarity NPD2307 Discontinued
0.6081 Remote Similarity NPD7027 Phase 3
0.6079 Remote Similarity NPD6987 Phase 1
0.6075 Remote Similarity NPD1643 Phase 3
0.6073 Remote Similarity NPD3321 Discontinued
0.6071 Remote Similarity NPD7049 Clinical (unspecified phase)
0.6065 Remote Similarity NPD7564 Discontinued
0.6065 Remote Similarity NPD3607 Clinical (unspecified phase)
0.6061 Remote Similarity NPD4614 Clinical (unspecified phase)
0.6055 Remote Similarity NPD3961 Discontinued
0.6052 Remote Similarity NPD6481 Clinical (unspecified phase)
0.605 Remote Similarity NPD6752 Phase 1
0.605 Remote Similarity NPD6753 Phase 1
0.6045 Remote Similarity NPD5076 Approved
0.6045 Remote Similarity NPD5077 Approved
0.6045 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6043 Remote Similarity NPD2125 Clinical (unspecified phase)
0.6042 Remote Similarity NPD4845 Discontinued
0.6035 Remote Similarity NPD8072 Approved
0.6033 Remote Similarity NPD7552 Discontinued
0.6029 Remote Similarity NPD4174 Clinical (unspecified phase)
0.6028 Remote Similarity NPD4076 Approved
0.6028 Remote Similarity NPD4079 Approved
0.6027 Remote Similarity NPD7233 Approved
0.6027 Remote Similarity NPD7234 Approved
0.6026 Remote Similarity NPD3353 Approved
0.6026 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6025 Remote Similarity NPD7550 Clinical (unspecified phase)
0.6025 Remote Similarity NPD7551 Clinical (unspecified phase)
0.6019 Remote Similarity NPD704 Clinical (unspecified phase)
0.6017 Remote Similarity NPD4051 Discontinued
0.6017 Remote Similarity NPD7809 Clinical (unspecified phase)
0.601 Remote Similarity NPD1631 Approved
0.6009 Remote Similarity NPD4848 Phase 1
0.6009 Remote Similarity NPD3947 Discontinued
0.6 Remote Similarity NPD6376 Discontinued
0.6 Remote Similarity NPD5473 Discontinued
0.6 Remote Similarity NPD9510 Approved
0.6 Remote Similarity NPD8000 Clinical (unspecified phase)
0.5992 Remote Similarity NPD1996 Discontinued
0.5991 Remote Similarity NPD8073 Approved
0.5991 Remote Similarity NPD7070 Clinical (unspecified phase)
0.5991 Remote Similarity NPD7483 Phase 2
0.5991 Remote Similarity NPD7482 Phase 2
0.5982 Remote Similarity NPD4988 Discontinued
0.5981 Remote Similarity NPD3506 Approved
0.5981 Remote Similarity NPD2753 Discontinued
0.5981 Remote Similarity NPD3505 Approved
0.5981 Remote Similarity NPD2144 Approved
0.598 Remote Similarity NPD3717 Discontinued
0.5975 Remote Similarity NPD7878 Phase 2
0.5973 Remote Similarity NPD6180 Clinical (unspecified phase)
0.5973 Remote Similarity NPD4949 Discontinued
0.5964 Remote Similarity NPD7944 Discontinued
0.5963 Remote Similarity NPD3082 Discontinued
0.5962 Remote Similarity NPD5065 Approved
0.5962 Remote Similarity NPD5322 Clinical (unspecified phase)
0.5957 Remote Similarity NPD7543 Phase 2
0.5955 Remote Similarity NPD8110 Clinical (unspecified phase)
0.5951 Remote Similarity NPD7677 Discontinued
0.5949 Remote Similarity NPD7203 Clinical (unspecified phase)
0.5948 Remote Similarity NPD7825 Clinical (unspecified phase)
0.5943 Remote Similarity NPD485 Clinical (unspecified phase)
0.5942 Remote Similarity NPD5255 Approved
0.5941 Remote Similarity NPD1270 Approved
0.594 Remote Similarity NPD3794 Approved
0.594 Remote Similarity NPD3795 Approved
0.594 Remote Similarity NPD5888 Phase 2
0.5939 Remote Similarity NPD7712 Clinical (unspecified phase)
0.5939 Remote Similarity NPD3247 Clinical (unspecified phase)
0.5938 Remote Similarity NPD7061 Clinical (unspecified phase)
0.5935 Remote Similarity NPD3238 Discontinued
0.5933 Remote Similarity NPD5088 Discontinued
0.5932 Remote Similarity NPD8327 Clinical (unspecified phase)
0.5932 Remote Similarity NPD8325 Phase 3
0.5932 Remote Similarity NPD5443 Clinical (unspecified phase)
0.5932 Remote Similarity NPD8326 Phase 3
0.5931 Remote Similarity NPD510 Phase 1
0.5929 Remote Similarity NPD3425 Discontinued
0.5929 Remote Similarity NPD6239 Discontinued
0.5929 Remote Similarity NPD7308 Discontinued
0.5928 Remote Similarity NPD1627 Clinical (unspecified phase)
0.5928 Remote Similarity NPD4499 Approved
0.5926 Remote Similarity NPD2479 Phase 3
0.5926 Remote Similarity NPD2481 Approved
0.5925 Remote Similarity NPD7655 Discontinued
0.5924 Remote Similarity NPD5862 Discovery
0.5923 Remote Similarity NPD4417 Approved
0.5923 Remote Similarity NPD7927 Clinical (unspecified phase)
0.5923 Remote Similarity NPD5475 Discontinued
0.5923 Remote Similarity NPD7470 Discontinued
0.5922 Remote Similarity NPD6026 Approved
0.5921 Remote Similarity NPD5721 Clinical (unspecified phase)
0.5917 Remote Similarity NPD6178 Phase 3
0.5917 Remote Similarity NPD5046 Discontinued
0.5913 Remote Similarity NPD7010 Phase 3
0.5909 Remote Similarity NPD6165 Phase 2
0.5909 Remote Similarity NPD4086 Phase 1
0.5909 Remote Similarity NPD6164 Phase 2
0.5907 Remote Similarity NPD5755 Clinical (unspecified phase)
0.5907 Remote Similarity NPD8123 Approved
0.5907 Remote Similarity NPD8122 Approved
0.5905 Remote Similarity NPD3856 Clinical (unspecified phase)
0.5903 Remote Similarity NPD4601 Approved
0.5903 Remote Similarity NPD4600 Approved
0.5903 Remote Similarity NPD6389 Clinical (unspecified phase)
0.5902 Remote Similarity NPD8372 Clinical (unspecified phase)
0.5899 Remote Similarity NPD3038 Discontinued
0.5897 Remote Similarity NPD8093 Discontinued
0.5897 Remote Similarity NPD7594 Clinical (unspecified phase)
0.5893 Remote Similarity NPD3396 Approved
0.5893 Remote Similarity NPD7024 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46881011
ChEMBL   CHEMBL1088180
ZINC  

Physicochemical Properties

Molecular Weight:  352.08
ALogP:  -4.6867
MLogP:  2.67
XLogP:  -1.29
# Rotatable Bonds:  1
Polar Surface Area:  98.08
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  25

Download Data

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Structure MOL file  
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Biological Activities  
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