Drug Information

Drug ID:  NPD7133
Drug Name:  micacocidin A
Molecular Formula:  C28H41N3O4S3
Canonical SMILES:  CCCCCc1cccc(c1C1=NC(CS1)C1SCC(N1C)C(CC(C1=NC(CS1)(C)C(=O)[O-])(C)C)O)[O-]
Standard InCHI:  InChI=1S/C28H41N3O4S3/c1-6-7-8-10-17-11-9-12-20(32)22(17)23-29-18(14-36-23)24-31(5)19(15-37-24)21(33)13-27(2,3)25-30-28(4,16-38-25)26(34)35/h9,11-12,18-19,21,24,32-33H,6-8,10,13-16H2,1-5H3,(H,34,35)/p-2
Standard InCHIKey:  MAEGEQRXHLMEMC-UHFFFAOYSA-L
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7133

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
Intermediate Similarity 0.8452 NPC83790
Intermediate Similarity 0.8452 NPC128237
Intermediate Similarity 0.7514 NPC4910
Intermediate Similarity 0.7514 NPC329731
Intermediate Similarity 0.7366 NPC59827
Intermediate Similarity 0.7366 NPC184933
Intermediate Similarity 0.7249 NPC477527
Intermediate Similarity 0.7204 NPC477526
Intermediate Similarity 0.7143 NPC86966
Intermediate Similarity 0.7078 NPC112823
Intermediate Similarity 0.7056 NPC318930
Intermediate Similarity 0.7056 NPC317362
Remote Similarity 0.6905 NPC266741
Remote Similarity 0.6904 NPC246303
Remote Similarity 0.6868 NPC326407
Remote Similarity 0.6868 NPC317725
Remote Similarity 0.6864 NPC81026
Remote Similarity 0.6815 NPC324702
Remote Similarity 0.6761 NPC323336
Remote Similarity 0.6761 NPC326349
Remote Similarity 0.6744 NPC476444
Remote Similarity 0.674 NPC315388
Remote Similarity 0.6724 NPC262166
Remote Similarity 0.6706 NPC471680
Remote Similarity 0.6705 NPC473491
Remote Similarity 0.6686 NPC39431
Remote Similarity 0.6686 NPC468984
Remote Similarity 0.6667 NPC63931
Remote Similarity 0.6667 NPC474862
Remote Similarity 0.6667 NPC472923
Remote Similarity 0.6648 NPC476268
Remote Similarity 0.6647 NPC283783
Remote Similarity 0.6627 NPC476989
Remote Similarity 0.6607 NPC89489
Remote Similarity 0.6596 NPC477637
Remote Similarity 0.6568 NPC322526
Remote Similarity 0.6554 NPC244509
Remote Similarity 0.6534 NPC261934
Remote Similarity 0.6534 NPC5194
Remote Similarity 0.6532 NPC16188
Remote Similarity 0.6529 NPC197921
Remote Similarity 0.6524 NPC296712
Remote Similarity 0.6522 NPC475123
Remote Similarity 0.6522 NPC475204
Remote Similarity 0.6509 NPC473052
Remote Similarity 0.6509 NPC473055
Remote Similarity 0.6506 NPC246079
Remote Similarity 0.6505 NPC158277
Remote Similarity 0.6505 NPC26108
Remote Similarity 0.6503 NPC302597
Remote Similarity 0.6491 NPC91953
Remote Similarity 0.6486 NPC89831
Remote Similarity 0.6486 NPC328494
Remote Similarity 0.6485 NPC300315
Remote Similarity 0.648 NPC477638
Remote Similarity 0.648 NPC477632
Remote Similarity 0.6471 NPC471201
Remote Similarity 0.6467 NPC328070
Remote Similarity 0.6463 NPC476353
Remote Similarity 0.6452 NPC137627
Remote Similarity 0.645 NPC6570
Remote Similarity 0.6444 NPC244336
Remote Similarity 0.6441 NPC202198
Remote Similarity 0.6441 NPC56685
Remote Similarity 0.6437 NPC475578
Remote Similarity 0.6433 NPC150712
Remote Similarity 0.6422 NPC478005
Remote Similarity 0.6417 NPC471165
Remote Similarity 0.6416 NPC322878
Remote Similarity 0.6415 NPC478008
Remote Similarity 0.6413 NPC209463
Remote Similarity 0.6412 NPC313694
Remote Similarity 0.6412 NPC242159
Remote Similarity 0.6404 NPC275839
Remote Similarity 0.6404 NPC68967
Remote Similarity 0.6402 NPC475421
Remote Similarity 0.6395 NPC469360
Remote Similarity 0.639 NPC14877
Remote Similarity 0.639 NPC475350
Remote Similarity 0.639 NPC145178
Remote Similarity 0.6387 NPC470112
Remote Similarity 0.6387 NPC167763
Remote Similarity 0.6387 NPC470903
Remote Similarity 0.6387 NPC163674
Remote Similarity 0.6386 NPC478147
Remote Similarity 0.6384 NPC233702
Remote Similarity 0.6378 NPC186617
Remote Similarity 0.6378 NPC477631
Remote Similarity 0.6369 NPC244866
Remote Similarity 0.6368 NPC153554
Remote Similarity 0.6364 NPC13470
Remote Similarity 0.6364 NPC476757
Remote Similarity 0.6359 NPC477636
Remote Similarity 0.6358 NPC204546
Remote Similarity 0.6358 NPC252878
Remote Similarity 0.6344 NPC471568
Remote Similarity 0.6344 NPC473693
Remote Similarity 0.6343 NPC328824
Remote Similarity 0.6331 NPC132847
Remote Similarity 0.6331 NPC90693
Remote Similarity 0.6331 NPC64897
Remote Similarity 0.633 NPC476227
Remote Similarity 0.633 NPC136797
Remote Similarity 0.6325 NPC477839
Remote Similarity 0.6324 NPC294516
Remote Similarity 0.6324 NPC473502
Remote Similarity 0.6324 NPC107938
Remote Similarity 0.6322 NPC473922
Remote Similarity 0.6321 NPC478007
Remote Similarity 0.6319 NPC46427
Remote Similarity 0.631 NPC326966
Remote Similarity 0.6307 NPC105717
Remote Similarity 0.6301 NPC161069
Remote Similarity 0.6301 NPC251439
Remote Similarity 0.6298 NPC251036
Remote Similarity 0.6298 NPC217801
Remote Similarity 0.6296 NPC202521
Remote Similarity 0.629 NPC280022
Remote Similarity 0.6286 NPC297322
Remote Similarity 0.6284 NPC241794
Remote Similarity 0.6284 NPC156348
Remote Similarity 0.6283 NPC39822
Remote Similarity 0.6283 NPC474470
Remote Similarity 0.6282 NPC227553
Remote Similarity 0.6281 NPC329295
Remote Similarity 0.6278 NPC256689
Remote Similarity 0.6278 NPC473580
Remote Similarity 0.6278 NPC123011
Remote Similarity 0.6273 NPC319950
Remote Similarity 0.627 NPC61004
Remote Similarity 0.627 NPC254700
Remote Similarity 0.6264 NPC476978
Remote Similarity 0.6257 NPC196091
Remote Similarity 0.6257 NPC46009
Remote Similarity 0.6257 NPC40234
Remote Similarity 0.625 NPC470824
Remote Similarity 0.625 NPC145113
Remote Similarity 0.6243 NPC279871
Remote Similarity 0.6243 NPC239770
Remote Similarity 0.6243 NPC473354
Remote Similarity 0.6242 NPC472414
Remote Similarity 0.6242 NPC171372
Remote Similarity 0.6237 NPC299806
Remote Similarity 0.6236 NPC7817
Remote Similarity 0.6236 NPC475168
Remote Similarity 0.6236 NPC324081
Remote Similarity 0.6235 NPC476990
Remote Similarity 0.6235 NPC190663
Remote Similarity 0.623 NPC475544
Remote Similarity 0.6229 NPC106183
Remote Similarity 0.6229 NPC315266
Remote Similarity 0.6229 NPC5620
Remote Similarity 0.6228 NPC469666
Remote Similarity 0.6226 NPC317254
Remote Similarity 0.6223 NPC230611
Remote Similarity 0.622 NPC6975
Remote Similarity 0.6215 NPC189908
Remote Similarity 0.6213 NPC45191
Remote Similarity 0.6213 NPC42423
Remote Similarity 0.6203 NPC24990
Remote Similarity 0.62 NPC477639
Remote Similarity 0.6193 NPC209865
Remote Similarity 0.6193 NPC174629
Remote Similarity 0.6193 NPC314358
Remote Similarity 0.619 NPC306804
Remote Similarity 0.619 NPC273755
Remote Similarity 0.619 NPC325651
Remote Similarity 0.619 NPC248670
Remote Similarity 0.6186 NPC302235
Remote Similarity 0.6183 NPC15506
Remote Similarity 0.6182 NPC307020
Remote Similarity 0.6176 NPC470392
Remote Similarity 0.6176 NPC287401
Remote Similarity 0.6171 NPC315283
Remote Similarity 0.6171 NPC314388
Remote Similarity 0.6167 NPC286551
Remote Similarity 0.6166 NPC476321
Remote Similarity 0.6163 NPC471265
Remote Similarity 0.6163 NPC6913
Remote Similarity 0.6163 NPC471264
Remote Similarity 0.6159 NPC27581
Remote Similarity 0.6159 NPC160493
Remote Similarity 0.6159 NPC142577
Remote Similarity 0.6158 NPC473402
Remote Similarity 0.6158 NPC159767
Remote Similarity 0.6158 NPC155506
Remote Similarity 0.6158 NPC225648
Remote Similarity 0.6158 NPC329761
Remote Similarity 0.6158 NPC138775
Remote Similarity 0.615 NPC141957
Remote Similarity 0.615 NPC218614
Remote Similarity 0.6149 NPC263493
Remote Similarity 0.6149 NPC269398
Remote Similarity 0.6146 NPC194671
Remote Similarity 0.6146 NPC269750
Remote Similarity 0.6141 NPC235460
Remote Similarity 0.6141 NPC469243
Remote Similarity 0.6138 NPC252960
Remote Similarity 0.6136 NPC316008
Remote Similarity 0.6136 NPC313867

Drug Structure

External Identifiers

TTD   DIB000013
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  577.21
ALogP  0.0693
MLogP  3.44
XLogP  4.741
HDA  6
HBD  1
Rotatable Bonds  19
TPSA  187.28
RO5 Violation  1