Natural Product: NPC472789

Natural Product ID:  NPC472789
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C54H80N8O17S
Standard InCHIKey:  HGKZUEVLDWKJHR-JEQRCZIKSA-N
Standard InCHI:  InChI=1S/C54H80N8O17S/c1-39-32-48(65)62-38-79-53-51-43(34-42(39)52(53)62)40(33-47(64)60(51)2)36-78-49(66)9-5-6-41-35-61(59-58-41)11-13-69-15-17-71-19-21-73-23-25-75-27-29-77-31-30-76-28-26-74-24-22-72-20-18-70-16-14-68-12-10-55-46(63)8-4-3-7-45-50-44(37-80-45)56-54(67)57-50/h32-35,44-45,50H,3-31,36-38H2,1-2H3,(H,55,63)(H2,56,57,67)/t44-,45-,50-/m0/s1
Canonical SMILES:  O=C(OCc1cc(=O)n(c2c1cc1c(C)cc(=O)n3c1c2OC3)C)CCCc1nnn(c1)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)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
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria PMID[25934225]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1107 Organism Mycobacterium smegmatis str. MC2 155 Mycobacterium smegmatis str. MC2 155 MIC = 6.25 ug/ml 23734721
NPT1107 Organism Mycobacterium smegmatis str. MC2 155 Mycobacterium smegmatis str. MC2 155 MIC = 25 ug/ml 20073490
NPT1108 Organism Mycobacterium bovis BCG Mycobacterium bovis BCG MIC = 6.25 ug/ml 17261619
NPT1108 Organism Mycobacterium bovis BCG Mycobacterium bovis BCG MIC = 12.5 ug/ml 17189664

  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 NPC472789 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
0.7326 Intermediate Similarity NPC314056
0.7246 Intermediate Similarity NPC478013
0.7143 Intermediate Similarity NPC478011
0.7143 Intermediate Similarity NPC478012
0.7117 Intermediate Similarity NPC314176
0.6957 Remote Similarity NPC478006
0.6873 Remote Similarity NPC314882
0.6809 Remote Similarity NPC315467
0.6784 Remote Similarity NPC478010
0.6784 Remote Similarity NPC478009
0.6703 Remote Similarity NPC26543
0.6617 Remote Similarity NPC89987
0.6595 Remote Similarity NPC153400
0.6583 Remote Similarity NPC477630
0.6583 Remote Similarity NPC477635
0.6529 Remote Similarity NPC477634
0.652 Remote Similarity NPC28945
0.652 Remote Similarity NPC477633
0.6516 Remote Similarity NPC116096
0.6512 Remote Similarity NPC329982
0.6479 Remote Similarity NPC472436
0.6475 Remote Similarity NPC196449
0.6475 Remote Similarity NPC314222
0.6471 Remote Similarity NPC220852
0.646 Remote Similarity NPC285343
0.6436 Remote Similarity NPC301501
0.6426 Remote Similarity NPC469722
0.6421 Remote Similarity NPC223242
0.6413 Remote Similarity NPC469450
0.6385 Remote Similarity NPC478005
0.6374 Remote Similarity NPC139373
0.6373 Remote Similarity NPC472435
0.6367 Remote Similarity NPC469452
0.6367 Remote Similarity NPC478007
0.6367 Remote Similarity NPC469451
0.6364 Remote Similarity NPC66191
0.6364 Remote Similarity NPC314817
0.6364 Remote Similarity NPC316297
0.6364 Remote Similarity NPC315499
0.6364 Remote Similarity NPC260909
0.6351 Remote Similarity NPC53534
0.635 Remote Similarity NPC323752
0.6341 Remote Similarity NPC131977
0.6335 Remote Similarity NPC471891
0.6332 Remote Similarity NPC152620
0.6321 Remote Similarity NPC329932
0.6321 Remote Similarity NPC472434
0.632 Remote Similarity NPC478008
0.6318 Remote Similarity NPC151171
0.631 Remote Similarity NPC319232
0.631 Remote Similarity NPC24370
0.6308 Remote Similarity NPC195787
0.6308 Remote Similarity NPC246140
0.6307 Remote Similarity NPC150447
0.6292 Remote Similarity NPC303658
0.6287 Remote Similarity NPC323244
0.6284 Remote Similarity NPC237901
0.6284 Remote Similarity NPC195788
0.6282 Remote Similarity NPC15801
0.6268 Remote Similarity NPC325976
0.6268 Remote Similarity NPC67401
0.6264 Remote Similarity NPC194740
0.6263 Remote Similarity NPC78609
0.6255 Remote Similarity NPC469554
0.6255 Remote Similarity NPC473186
0.625 Remote Similarity NPC295452
0.625 Remote Similarity NPC171393
0.6245 Remote Similarity NPC154922
0.6241 Remote Similarity NPC326363
0.6241 Remote Similarity NPC478157
0.6237 Remote Similarity NPC475816
0.6232 Remote Similarity NPC141053
0.6228 Remote Similarity NPC477805
0.6228 Remote Similarity NPC477806
0.6228 Remote Similarity NPC477796
0.6228 Remote Similarity NPC477795
0.6227 Remote Similarity NPC257851
0.6223 Remote Similarity NPC184680
0.6216 Remote Similarity NPC321939
0.6214 Remote Similarity NPC81175
0.6214 Remote Similarity NPC148889
0.6213 Remote Similarity NPC125597
0.6213 Remote Similarity NPC231924
0.6209 Remote Similarity NPC39370
0.6208 Remote Similarity NPC308906
0.6207 Remote Similarity NPC87714
0.6203 Remote Similarity NPC54744
0.6201 Remote Similarity NPC470785
0.6196 Remote Similarity NPC328924
0.6196 Remote Similarity NPC101543
0.6194 Remote Similarity NPC126556
0.6194 Remote Similarity NPC471197
0.6192 Remote Similarity NPC113455
0.6187 Remote Similarity NPC291173
0.6186 Remote Similarity NPC179896
0.6185 Remote Similarity NPC472099
0.6184 Remote Similarity NPC469734
0.6184 Remote Similarity NPC120239
0.6174 Remote Similarity NPC478158
0.6173 Remote Similarity NPC180504
0.6171 Remote Similarity NPC77777
0.6171 Remote Similarity NPC471198
0.617 Remote Similarity NPC316224
0.6168 Remote Similarity NPC186351
0.6165 Remote Similarity NPC26679
0.6165 Remote Similarity NPC184225
0.6162 Remote Similarity NPC60621
0.6162 Remote Similarity NPC128476
0.6157 Remote Similarity NPC234772
0.6154 Remote Similarity NPC137353
0.6154 Remote Similarity NPC115588
0.6154 Remote Similarity NPC19175
0.6148 Remote Similarity NPC475609
0.6143 Remote Similarity NPC478029
0.6142 Remote Similarity NPC476287
0.6136 Remote Similarity NPC82548
0.6136 Remote Similarity NPC285192
0.6134 Remote Similarity NPC195636
0.6133 Remote Similarity NPC45048
0.6128 Remote Similarity NPC320968
0.6128 Remote Similarity NPC314254
0.6128 Remote Similarity NPC313966
0.6125 Remote Similarity NPC128115
0.6116 Remote Similarity NPC472790
0.6113 Remote Similarity NPC142385
0.6111 Remote Similarity NPC477714
0.6111 Remote Similarity NPC281049
0.6109 Remote Similarity NPC157931
0.6109 Remote Similarity NPC244536
0.6105 Remote Similarity NPC119722
0.6104 Remote Similarity NPC115282
0.6103 Remote Similarity NPC473317
0.6103 Remote Similarity NPC258048
0.61 Remote Similarity NPC279589
0.6099 Remote Similarity NPC99891
0.6099 Remote Similarity NPC475844
0.6097 Remote Similarity NPC8022
0.6097 Remote Similarity NPC470799
0.6097 Remote Similarity NPC476161
0.6093 Remote Similarity NPC160113
0.6093 Remote Similarity NPC476220
0.6093 Remote Similarity NPC24802
0.6089 Remote Similarity NPC313804
0.6089 Remote Similarity NPC315804
0.6089 Remote Similarity NPC17565
0.6085 Remote Similarity NPC470784
0.6084 Remote Similarity NPC475147
0.6082 Remote Similarity NPC470900
0.6082 Remote Similarity NPC74562
0.6082 Remote Similarity NPC151781
0.6082 Remote Similarity NPC316181
0.6081 Remote Similarity NPC478141
0.6079 Remote Similarity NPC474192
0.6079 Remote Similarity NPC475720
0.6079 Remote Similarity NPC475196
0.6078 Remote Similarity NPC72905
0.6078 Remote Similarity NPC473312
0.6078 Remote Similarity NPC5630
0.6075 Remote Similarity NPC287208
0.6074 Remote Similarity NPC477715
0.6074 Remote Similarity NPC216507
0.6071 Remote Similarity NPC478028
0.6067 Remote Similarity NPC242923
0.6066 Remote Similarity NPC476069
0.6066 Remote Similarity NPC132642
0.6065 Remote Similarity NPC116701
0.6058 Remote Similarity NPC65277
0.6058 Remote Similarity NPC64216
0.6053 Remote Similarity NPC475133
0.6053 Remote Similarity NPC185782
0.6052 Remote Similarity NPC248601
0.6052 Remote Similarity NPC184408
0.6051 Remote Similarity NPC9482
0.6047 Remote Similarity NPC184933
0.6047 Remote Similarity NPC59827
0.6045 Remote Similarity NPC472098
0.6045 Remote Similarity NPC31385
0.6045 Remote Similarity NPC127996
0.6045 Remote Similarity NPC75634
0.6045 Remote Similarity NPC75726
0.6045 Remote Similarity NPC110602
0.6042 Remote Similarity NPC133609
0.6042 Remote Similarity NPC315893
0.6042 Remote Similarity NPC316110
0.6042 Remote Similarity NPC313587
0.6035 Remote Similarity NPC208522
0.6034 Remote Similarity NPC242872
0.6034 Remote Similarity NPC263117
0.6034 Remote Similarity NPC125181
0.6029 Remote Similarity NPC222046
0.6029 Remote Similarity NPC311906
0.6028 Remote Similarity NPC41679
0.6027 Remote Similarity NPC74619
0.6024 Remote Similarity NPC470901
0.6023 Remote Similarity NPC473376
0.6015 Remote Similarity NPC12100
0.6008 Remote Similarity NPC1464
0.6007 Remote Similarity NPC476258
0.6007 Remote Similarity NPC304837
0.6007 Remote Similarity NPC69843

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472789 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
0.6773 Remote Similarity NPD8288 Phase 2
0.6773 Remote Similarity NPD8287 Phase 1
0.6763 Remote Similarity NPD8255 Phase 2
0.6623 Remote Similarity NPD8421 Discontinued
0.6598 Remote Similarity NPD6627 Discontinued
0.6581 Remote Similarity NPD5920 Clinical (unspecified phase)
0.6538 Remote Similarity NPD8284 Discontinued
0.6535 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6516 Remote Similarity NPD4442 Phase 2
0.6498 Remote Similarity NPD8525 Approved
0.6493 Remote Similarity NPD7925 Phase 2
0.6493 Remote Similarity NPD7924 Phase 2
0.649 Remote Similarity NPD8524 Approved
0.6481 Remote Similarity NPD7589 Clinical (unspecified phase)
0.646 Remote Similarity NPD5018 Phase 3
0.6413 Remote Similarity NPD7117 Phase 2
0.6408 Remote Similarity NPD6961 Discontinued
0.6399 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6395 Remote Similarity NPD8428 Approved
0.6395 Remote Similarity NPD8427 Approved
0.6395 Remote Similarity NPD8429 Approved
0.6392 Remote Similarity NPD5999 Phase 2
0.6389 Remote Similarity NPD4894 Discontinued
0.6381 Remote Similarity NPD6160 Clinical (unspecified phase)
0.637 Remote Similarity NPD5644 Phase 1
0.6364 Remote Similarity NPD8459 Approved
0.6364 Remote Similarity NPD3006 Discontinued
0.6364 Remote Similarity NPD8460 Approved
0.636 Remote Similarity NPD6199 Discontinued
0.636 Remote Similarity NPD6743 Phase 2
0.636 Remote Similarity NPD6742 Phase 2
0.635 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6349 Remote Similarity NPD8489 Phase 1
0.6335 Remote Similarity NPD7898 Clinical (unspecified phase)
0.6335 Remote Similarity NPD7897 Phase 3
0.633 Remote Similarity NPD7416 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7655 Discontinued
0.6321 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6314 Remote Similarity NPD7797 Approved
0.6314 Remote Similarity NPD7796 Approved
0.6312 Remote Similarity NPD4558 Phase 2
0.6312 Remote Similarity NPD7470 Discontinued
0.6312 Remote Similarity NPD4887 Discontinued
0.6299 Remote Similarity NPD6397 Phase 3
0.6294 Remote Similarity NPD5911 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7433 Phase 1
0.629 Remote Similarity NPD8101 Phase 3
0.629 Remote Similarity NPD5482 Discontinued
0.6284 Remote Similarity NPD8465 Approved
0.6284 Remote Similarity NPD8466 Approved
0.6284 Remote Similarity NPD8467 Approved
0.6281 Remote Similarity NPD5532 Phase 2
0.6277 Remote Similarity NPD6205 Discontinued
0.6272 Remote Similarity NPD6848 Phase 1
0.626 Remote Similarity NPD4154 Approved
0.6259 Remote Similarity NPD7689 Approved
0.6259 Remote Similarity NPD8247 Approved
0.6259 Remote Similarity NPD8246 Approved
0.6259 Remote Similarity NPD7677 Discontinued
0.6241 Remote Similarity NPD5022 Discontinued
0.6241 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6241 Remote Similarity NPD8374 Phase 3
0.6241 Remote Similarity NPD5149 Phase 2
0.6236 Remote Similarity NPD6173 Approved
0.6234 Remote Similarity NPD7176 Clinical (unspecified phase)
0.6233 Remote Similarity NPD6023 Discontinued
0.6231 Remote Similarity NPD3802 Phase 3
0.6231 Remote Similarity NPD5948 Phase 2
0.6228 Remote Similarity NPD5116 Phase 1
0.6226 Remote Similarity NPD4494 Approved
0.6226 Remote Similarity NPD4492 Approved
0.6222 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6217 Remote Similarity NPD1960 Phase 2
0.6212 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6209 Remote Similarity NPD7551 Clinical (unspecified phase)
0.6209 Remote Similarity NPD7550 Clinical (unspecified phase)
0.6208 Remote Similarity NPD3514 Clinical (unspecified phase)
0.6206 Remote Similarity NPD5749 Phase 2
0.6203 Remote Similarity NPD8365 Clinical (unspecified phase)
0.62 Remote Similarity NPD8425 Approved
0.62 Remote Similarity NPD8426 Approved
0.6199 Remote Similarity NPD3343 Phase 3
0.6199 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6198 Remote Similarity NPD4082 Approved
0.6194 Remote Similarity NPD3940 Clinical (unspecified phase)
0.6194 Remote Similarity NPD7823 Clinical (unspecified phase)
0.619 Remote Similarity NPD8363 Approved
0.619 Remote Similarity NPD8364 Approved
0.6189 Remote Similarity NPD949 Phase 1
0.6184 Remote Similarity NPD5750 Clinical (unspecified phase)
0.6184 Remote Similarity NPD8100 Phase 3
0.6179 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5046 Discontinued
0.6168 Remote Similarity NPD8430 Approved
0.6168 Remote Similarity NPD8292 Phase 2
0.6165 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6164 Remote Similarity NPD6456 Discontinued
0.6162 Remote Similarity NPD6276 Discontinued
0.6157 Remote Similarity NPD6643 Discontinued
0.6154 Remote Similarity NPD4890 Phase 2
0.6151 Remote Similarity NPD8329 Phase 3
0.6151 Remote Similarity NPD2853 Approved
0.6151 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6148 Remote Similarity NPD7967 Discontinued
0.6145 Remote Similarity NPD5559 Phase 2
0.6136 Remote Similarity NPD4022 Approved
0.6136 Remote Similarity NPD3472 Approved
0.6135 Remote Similarity NPD7392 Phase 2
0.6133 Remote Similarity NPD7181 Phase 3
0.6131 Remote Similarity NPD7603 Discontinued
0.6128 Remote Similarity NPD5499 Approved
0.6128 Remote Similarity NPD3570 Phase 2
0.6126 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6121 Remote Similarity NPD7560 Approved
0.6119 Remote Similarity NPD7970 Approved
0.6119 Remote Similarity NPD7769 Phase 3
0.6119 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6752 Phase 1
0.6117 Remote Similarity NPD6753 Phase 1
0.6117 Remote Similarity NPD5045 Phase 2
0.6113 Remote Similarity NPD3264 Phase 3
0.6111 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8463 Approved
0.6111 Remote Similarity NPD4429 Discontinued
0.6111 Remote Similarity NPD6557 Phase 2
0.6109 Remote Similarity NPD4086 Phase 1
0.6109 Remote Similarity NPD5949 Phase 3
0.6107 Remote Similarity NPD946 Discontinued
0.6105 Remote Similarity NPD3888 Discontinued
0.6097 Remote Similarity NPD7403 Phase 1
0.6094 Remote Similarity NPD5509 Phase 1
0.609 Remote Similarity NPD3372 Discontinued
0.6088 Remote Similarity NPD7273 Clinical (unspecified phase)
0.6088 Remote Similarity NPD8357 Approved
0.6084 Remote Similarity NPD8272 Phase 2
0.6084 Remote Similarity NPD8102 Discontinued
0.6081 Remote Similarity NPD8311 Discontinued
0.6077 Remote Similarity NPD4548 Discontinued
0.6073 Remote Similarity NPD5640 Discontinued
0.6073 Remote Similarity NPD7711 Discontinued
0.6073 Remote Similarity NPD8075 Discontinued
0.6067 Remote Similarity NPD4493 Discontinued
0.6066 Remote Similarity NPD6634 Clinical (unspecified phase)
0.6066 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6066 Remote Similarity NPD6633 Phase 2
0.6066 Remote Similarity NPD6856 Discontinued
0.6065 Remote Similarity NPD8512 Phase 3
0.6062 Remote Similarity NPD6530 Approved
0.6062 Remote Similarity NPD6531 Approved
0.6059 Remote Similarity NPD4897 Phase 2
0.6056 Remote Similarity NPD7068 Approved
0.6056 Remote Similarity NPD7067 Approved
0.6055 Remote Similarity NPD8370 Discontinued
0.6055 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6055 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6053 Remote Similarity NPD3968 Approved
0.6045 Remote Similarity NPD6187 Approved
0.6045 Remote Similarity NPD7573 Discontinued
0.6044 Remote Similarity NPD4881 Clinical (unspecified phase)
0.6043 Remote Similarity NPD7688 Phase 1
0.6043 Remote Similarity NPD7552 Discontinued
0.6042 Remote Similarity NPD5271 Approved
0.6042 Remote Similarity NPD5273 Approved
0.604 Remote Similarity NPD7227 Phase 3
0.604 Remote Similarity NPD7226 Phase 3
0.6038 Remote Similarity NPD7263 Phase 2
0.6035 Remote Similarity NPD5044 Phase 2
0.6035 Remote Similarity NPD7921 Approved
0.6034 Remote Similarity NPD5450 Discontinued
0.6034 Remote Similarity NPD8442 Discontinued
0.603 Remote Similarity NPD5645 Phase 3
0.603 Remote Similarity NPD3893 Discontinued
0.6029 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6028 Remote Similarity NPD7658 Phase 2
0.6026 Remote Similarity NPD8253 Phase 3
0.6026 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6023 Remote Similarity NPD3947 Discontinued
0.6022 Remote Similarity NPD2984 Phase 2
0.6022 Remote Similarity NPD5944 Phase 1
0.6022 Remote Similarity NPD4455 Discontinued
0.6022 Remote Similarity NPD4885 Approved
0.6022 Remote Similarity NPD6189 Approved
0.6022 Remote Similarity NPD8356 Approved
0.6022 Remote Similarity NPD5945 Phase 1
0.6022 Remote Similarity NPD6188 Approved
0.6021 Remote Similarity NPD7770 Phase 3
0.6021 Remote Similarity NPD7859 Phase 2
0.6015 Remote Similarity NPD7980 Clinical (unspecified phase)
0.6015 Remote Similarity NPD8271 Discontinued
0.6015 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6013 Remote Similarity NPD7198 Clinical (unspecified phase)
0.6007 Remote Similarity NPD6228 Discontinued
0.6007 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6007 Remote Similarity NPD6242 Discontinued
0.6007 Remote Similarity NPD8479 Phase 2
0.6007 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6007 Remote Similarity NPD4131 Phase 3
0.6 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6 Remote Similarity NPD4080 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3585844
ZINC  

Physicochemical Properties

Molecular Weight:  1144.54
ALogP:  -2.5632
MLogP:  4.54
XLogP:  -0.037
# Rotatable Bonds:  49
Polar Surface Area:  301.67
# H-Bond Aceptor:  24
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  80

Download Data

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