Drug Information

Drug ID:  NPD46
Drug Name:  Mupirocin Calcium
Molecular Formula:  2C26H44O9.Ca
Canonical SMILES:  [O-]C(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C.[O-]C(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C.[Ca+2]
Standard InCHI:  InChI=1S/2C26H44O9.Ca/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;;+2/p-2/b2*16-13+;/t2*17-,18-,19-,20-,21-,24+,25-,26-;/m00./s1
Standard InCHIKey:  HAXVBVDETFUQGV-LNQHITRNSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD46

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8617 NPC161855
High Similarity 0.8602 NPC476315
High Similarity 0.8602 NPC279621
High Similarity 0.8526 NPC475053
High Similarity 0.8511 NPC40812
Intermediate Similarity 0.8495 NPC270013
Intermediate Similarity 0.8495 NPC471141
Intermediate Similarity 0.8495 NPC36954
Intermediate Similarity 0.8495 NPC14961
Intermediate Similarity 0.8478 NPC238090
Intermediate Similarity 0.8478 NPC320089
Intermediate Similarity 0.8478 NPC212486
Intermediate Similarity 0.8478 NPC476300
Intermediate Similarity 0.8478 NPC472196
Intermediate Similarity 0.8478 NPC472195
Intermediate Similarity 0.8462 NPC3952
Intermediate Similarity 0.8427 NPC47937
Intermediate Similarity 0.8421 NPC222303
Intermediate Similarity 0.8404 NPC473291
Intermediate Similarity 0.8387 NPC159698
Intermediate Similarity 0.8387 NPC474247
Intermediate Similarity 0.8387 NPC474035
Intermediate Similarity 0.8387 NPC81386
Intermediate Similarity 0.837 NPC30515
Intermediate Similarity 0.837 NPC472197
Intermediate Similarity 0.837 NPC184463
Intermediate Similarity 0.8351 NPC473596
Intermediate Similarity 0.8333 NPC474765
Intermediate Similarity 0.8315 NPC471494
Intermediate Similarity 0.8315 NPC182383
Intermediate Similarity 0.8283 NPC476740
Intermediate Similarity 0.8283 NPC476738
Intermediate Similarity 0.828 NPC125674
Intermediate Similarity 0.828 NPC475912
Intermediate Similarity 0.828 NPC228451
Intermediate Similarity 0.828 NPC475838
Intermediate Similarity 0.8265 NPC309398
Intermediate Similarity 0.8261 NPC474761
Intermediate Similarity 0.8261 NPC476004
Intermediate Similarity 0.8261 NPC177668
Intermediate Similarity 0.8261 NPC473448
Intermediate Similarity 0.8261 NPC475748
Intermediate Similarity 0.8261 NPC51004
Intermediate Similarity 0.8261 NPC473619
Intermediate Similarity 0.8242 NPC280621
Intermediate Similarity 0.8242 NPC20339
Intermediate Similarity 0.8242 NPC48338
Intermediate Similarity 0.8242 NPC40376
Intermediate Similarity 0.8242 NPC281516
Intermediate Similarity 0.8242 NPC21208
Intermediate Similarity 0.8242 NPC233551
Intermediate Similarity 0.8229 NPC255592
Intermediate Similarity 0.8229 NPC473326
Intermediate Similarity 0.8229 NPC187761
Intermediate Similarity 0.8229 NPC308567
Intermediate Similarity 0.8229 NPC261377
Intermediate Similarity 0.8229 NPC83895
Intermediate Similarity 0.8222 NPC311163
Intermediate Similarity 0.8222 NPC164393
Intermediate Similarity 0.8222 NPC469483
Intermediate Similarity 0.8211 NPC54731
Intermediate Similarity 0.8211 NPC255410
Intermediate Similarity 0.8211 NPC473859
Intermediate Similarity 0.8211 NPC230800
Intermediate Similarity 0.8211 NPC306041
Intermediate Similarity 0.8202 NPC186155
Intermediate Similarity 0.8202 NPC243618
Intermediate Similarity 0.8202 NPC474776
Intermediate Similarity 0.8202 NPC9868
Intermediate Similarity 0.8202 NPC70424
Intermediate Similarity 0.8202 NPC72464
Intermediate Similarity 0.8202 NPC78673
Intermediate Similarity 0.8202 NPC160517
Intermediate Similarity 0.8191 NPC303942
Intermediate Similarity 0.8191 NPC71589
Intermediate Similarity 0.8191 NPC57405
Intermediate Similarity 0.8182 NPC472748
Intermediate Similarity 0.8172 NPC473321
Intermediate Similarity 0.8172 NPC472199
Intermediate Similarity 0.8152 NPC307411
Intermediate Similarity 0.8152 NPC133450
Intermediate Similarity 0.8144 NPC288876
Intermediate Similarity 0.8132 NPC178215
Intermediate Similarity 0.8132 NPC248602
Intermediate Similarity 0.8125 NPC120299
Intermediate Similarity 0.8118 NPC469880
Intermediate Similarity 0.8111 NPC120398
Intermediate Similarity 0.8111 NPC137033
Intermediate Similarity 0.8111 NPC471567
Intermediate Similarity 0.8111 NPC477014
Intermediate Similarity 0.8111 NPC477013
Intermediate Similarity 0.8111 NPC329838
Intermediate Similarity 0.8111 NPC329615
Intermediate Similarity 0.8105 NPC272050
Intermediate Similarity 0.8105 NPC475659
Intermediate Similarity 0.8105 NPC469583
Intermediate Similarity 0.8105 NPC300710
Intermediate Similarity 0.81 NPC472751
Intermediate Similarity 0.81 NPC472749
Intermediate Similarity 0.809 NPC231601
Intermediate Similarity 0.809 NPC69469
Intermediate Similarity 0.809 NPC11620
Intermediate Similarity 0.8085 NPC273579
Intermediate Similarity 0.8085 NPC295204
Intermediate Similarity 0.8085 NPC162205
Intermediate Similarity 0.8085 NPC288240
Intermediate Similarity 0.8085 NPC179746
Intermediate Similarity 0.8085 NPC81419
Intermediate Similarity 0.8081 NPC475367
Intermediate Similarity 0.8081 NPC472750
Intermediate Similarity 0.8081 NPC473816
Intermediate Similarity 0.8081 NPC472747
Intermediate Similarity 0.8081 NPC474581
Intermediate Similarity 0.8068 NPC79277
Intermediate Similarity 0.8068 NPC475481
Intermediate Similarity 0.8068 NPC474894
Intermediate Similarity 0.8065 NPC313670
Intermediate Similarity 0.8065 NPC239517
Intermediate Similarity 0.8061 NPC476270
Intermediate Similarity 0.8061 NPC164598
Intermediate Similarity 0.8061 NPC473332
Intermediate Similarity 0.8061 NPC474339
Intermediate Similarity 0.8046 NPC139712
Intermediate Similarity 0.8043 NPC227379
Intermediate Similarity 0.8043 NPC202672
Intermediate Similarity 0.8043 NPC473905
Intermediate Similarity 0.8043 NPC320458
Intermediate Similarity 0.8043 NPC201046
Intermediate Similarity 0.8043 NPC89001
Intermediate Similarity 0.8043 NPC153805
Intermediate Similarity 0.8043 NPC474471
Intermediate Similarity 0.8041 NPC475653
Intermediate Similarity 0.8041 NPC472015
Intermediate Similarity 0.8041 NPC187268
Intermediate Similarity 0.8041 NPC474213
Intermediate Similarity 0.8023 NPC84360
Intermediate Similarity 0.8022 NPC232555
Intermediate Similarity 0.8022 NPC134865
Intermediate Similarity 0.8022 NPC62118
Intermediate Similarity 0.8022 NPC103523
Intermediate Similarity 0.8022 NPC47220
Intermediate Similarity 0.8022 NPC142117
Intermediate Similarity 0.8022 NPC61527
Intermediate Similarity 0.8022 NPC186332
Intermediate Similarity 0.8022 NPC231096
Intermediate Similarity 0.8022 NPC122502
Intermediate Similarity 0.8022 NPC475581
Intermediate Similarity 0.8022 NPC477015
Intermediate Similarity 0.8022 NPC107717
Intermediate Similarity 0.8022 NPC114694
Intermediate Similarity 0.8022 NPC171174
Intermediate Similarity 0.8022 NPC240695
Intermediate Similarity 0.8021 NPC472996
Intermediate Similarity 0.8021 NPC472995
Intermediate Similarity 0.8021 NPC143446
Intermediate Similarity 0.8021 NPC472997
Intermediate Similarity 0.802 NPC326994
Intermediate Similarity 0.802 NPC477513
Intermediate Similarity 0.802 NPC324327
Intermediate Similarity 0.802 NPC194620
Intermediate Similarity 0.802 NPC72813
Intermediate Similarity 0.802 NPC474421
Intermediate Similarity 0.8 NPC472198
Intermediate Similarity 0.8 NPC256368
Intermediate Similarity 0.8 NPC163093
Intermediate Similarity 0.8 NPC156804
Intermediate Similarity 0.7981 NPC317687
Intermediate Similarity 0.798 NPC471148
Intermediate Similarity 0.798 NPC472754
Intermediate Similarity 0.7979 NPC158061
Intermediate Similarity 0.7979 NPC470379
Intermediate Similarity 0.7979 NPC12172
Intermediate Similarity 0.7979 NPC470373
Intermediate Similarity 0.7979 NPC208886
Intermediate Similarity 0.7978 NPC474291
Intermediate Similarity 0.7959 NPC475949
Intermediate Similarity 0.7957 NPC318963
Intermediate Similarity 0.7957 NPC474032
Intermediate Similarity 0.7957 NPC81778
Intermediate Similarity 0.7957 NPC42598
Intermediate Similarity 0.7957 NPC91067
Intermediate Similarity 0.7957 NPC93794
Intermediate Similarity 0.7957 NPC20621
Intermediate Similarity 0.7957 NPC477011
Intermediate Similarity 0.7957 NPC477017
Intermediate Similarity 0.7957 NPC477016
Intermediate Similarity 0.7957 NPC40066
Intermediate Similarity 0.7957 NPC473504
Intermediate Similarity 0.7955 NPC233377
Intermediate Similarity 0.7941 NPC473807
Intermediate Similarity 0.7941 NPC474664
Intermediate Similarity 0.7941 NPC169888
Intermediate Similarity 0.7941 NPC177524
Intermediate Similarity 0.7941 NPC392
Intermediate Similarity 0.7941 NPC193765
Intermediate Similarity 0.7941 NPC233379
Intermediate Similarity 0.7941 NPC327286
Intermediate Similarity 0.7941 NPC219900
Intermediate Similarity 0.7941 NPC55972
Intermediate Similarity 0.7941 NPC14862

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  499.29
ALogP  -3.6661
MLogP  3.33
XLogP  1.97
HDA  9
HBD  3
Rotatable Bonds  24
TPSA  148.88
RO5 Violation  1