Drug Information

Drug ID:  NPD6084
Drug Name:  Cb-03-01
Molecular Formula:  C24H34O5
Canonical SMILES:  CCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C(=O)CO
Standard InCHI:  InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17?,18?,19?,22-,23-,24-/m0/s1
Standard InCHIKey:  GPNHMOZDMYNCPO-UMYBXSPQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6084

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 0.9222 NPC310010
High Similarity 0.9222 NPC326627
High Similarity 0.9222 NPC305039
High Similarity 0.899 NPC44063
High Similarity 0.8925 NPC233118
High Similarity 0.8824 NPC43775
High Similarity 0.8817 NPC154101
High Similarity 0.8812 NPC2766
High Similarity 0.8804 NPC476733
High Similarity 0.8804 NPC215029
High Similarity 0.8788 NPC235889
High Similarity 0.8776 NPC22388
High Similarity 0.8737 NPC469599
High Similarity 0.87 NPC196528
High Similarity 0.87 NPC181265
High Similarity 0.8681 NPC195640
High Similarity 0.8667 NPC237712
High Similarity 0.8667 NPC144258
High Similarity 0.8627 NPC304495
High Similarity 0.8602 NPC474570
High Similarity 0.8602 NPC76879
High Similarity 0.8602 NPC477943
High Similarity 0.86 NPC137657
High Similarity 0.8587 NPC136948
High Similarity 0.8587 NPC96496
High Similarity 0.8586 NPC473928
High Similarity 0.8571 NPC323765
High Similarity 0.8558 NPC475524
High Similarity 0.8558 NPC100267
High Similarity 0.8557 NPC107243
High Similarity 0.8557 NPC18509
High Similarity 0.8557 NPC57416
High Similarity 0.8557 NPC475894
High Similarity 0.8511 NPC171441
Intermediate Similarity 0.8478 NPC327115
Intermediate Similarity 0.8462 NPC321187
Intermediate Similarity 0.8462 NPC82902
Intermediate Similarity 0.8462 NPC161423
Intermediate Similarity 0.8462 NPC227064
Intermediate Similarity 0.8462 NPC118860
Intermediate Similarity 0.8462 NPC231589
Intermediate Similarity 0.8462 NPC58841
Intermediate Similarity 0.8462 NPC214797
Intermediate Similarity 0.8462 NPC214043
Intermediate Similarity 0.8462 NPC329043
Intermediate Similarity 0.8462 NPC85774
Intermediate Similarity 0.8454 NPC49371
Intermediate Similarity 0.8447 NPC241927
Intermediate Similarity 0.8447 NPC258543
Intermediate Similarity 0.8444 NPC193347
Intermediate Similarity 0.8444 NPC320514
Intermediate Similarity 0.8438 NPC124207
Intermediate Similarity 0.8431 NPC475294
Intermediate Similarity 0.8404 NPC474704
Intermediate Similarity 0.8404 NPC1015
Intermediate Similarity 0.8404 NPC31985
Intermediate Similarity 0.8404 NPC54689
Intermediate Similarity 0.8404 NPC475921
Intermediate Similarity 0.8404 NPC262043
Intermediate Similarity 0.8404 NPC474245
Intermediate Similarity 0.84 NPC271266
Intermediate Similarity 0.84 NPC87351
Intermediate Similarity 0.84 NPC308351
Intermediate Similarity 0.8387 NPC90652
Intermediate Similarity 0.8387 NPC317590
Intermediate Similarity 0.8384 NPC167974
Intermediate Similarity 0.8384 NPC144956
Intermediate Similarity 0.8384 NPC474720
Intermediate Similarity 0.8381 NPC170487
Intermediate Similarity 0.8381 NPC221144
Intermediate Similarity 0.837 NPC474218
Intermediate Similarity 0.837 NPC469948
Intermediate Similarity 0.837 NPC29447
Intermediate Similarity 0.835 NPC472825
Intermediate Similarity 0.8333 NPC470375
Intermediate Similarity 0.8333 NPC147066
Intermediate Similarity 0.8333 NPC243866
Intermediate Similarity 0.8333 NPC152897
Intermediate Similarity 0.8333 NPC109414
Intermediate Similarity 0.8333 NPC66429
Intermediate Similarity 0.8333 NPC470376
Intermediate Similarity 0.8333 NPC477372
Intermediate Similarity 0.8318 NPC148458
Intermediate Similarity 0.8317 NPC311612
Intermediate Similarity 0.8316 NPC471896
Intermediate Similarity 0.8316 NPC320026
Intermediate Similarity 0.83 NPC477052
Intermediate Similarity 0.83 NPC474327
Intermediate Similarity 0.83 NPC477051
Intermediate Similarity 0.83 NPC99411
Intermediate Similarity 0.83 NPC477053
Intermediate Similarity 0.8298 NPC470417
Intermediate Similarity 0.8298 NPC294480
Intermediate Similarity 0.8298 NPC28227
Intermediate Similarity 0.8283 NPC197386
Intermediate Similarity 0.8283 NPC166745
Intermediate Similarity 0.8283 NPC235464
Intermediate Similarity 0.828 NPC31564
Intermediate Similarity 0.828 NPC155011
Intermediate Similarity 0.828 NPC469994
Intermediate Similarity 0.828 NPC145879
Intermediate Similarity 0.828 NPC51014
Intermediate Similarity 0.828 NPC474778
Intermediate Similarity 0.828 NPC474732
Intermediate Similarity 0.828 NPC474733
Intermediate Similarity 0.8265 NPC155676
Intermediate Similarity 0.8265 NPC322063
Intermediate Similarity 0.8265 NPC305483
Intermediate Similarity 0.8265 NPC328162
Intermediate Similarity 0.8265 NPC96859
Intermediate Similarity 0.8261 NPC473246
Intermediate Similarity 0.8252 NPC220974
Intermediate Similarity 0.8247 NPC196485
Intermediate Similarity 0.8247 NPC245972
Intermediate Similarity 0.8247 NPC174051
Intermediate Similarity 0.8247 NPC67831
Intermediate Similarity 0.8247 NPC111015
Intermediate Similarity 0.8241 NPC471854
Intermediate Similarity 0.8241 NPC239273
Intermediate Similarity 0.8235 NPC13385
Intermediate Similarity 0.8229 NPC168027
Intermediate Similarity 0.8229 NPC262870
Intermediate Similarity 0.8229 NPC185936
Intermediate Similarity 0.8229 NPC150383
Intermediate Similarity 0.8218 NPC477054
Intermediate Similarity 0.8218 NPC473163
Intermediate Similarity 0.8218 NPC308726
Intermediate Similarity 0.8218 NPC119601
Intermediate Similarity 0.8211 NPC2983
Intermediate Similarity 0.8208 NPC71348
Intermediate Similarity 0.8208 NPC280782
Intermediate Similarity 0.82 NPC218383
Intermediate Similarity 0.82 NPC83709
Intermediate Similarity 0.8191 NPC312215
Intermediate Similarity 0.8191 NPC134197
Intermediate Similarity 0.8191 NPC474684
Intermediate Similarity 0.8191 NPC58063
Intermediate Similarity 0.8191 NPC142361
Intermediate Similarity 0.8191 NPC475740
Intermediate Similarity 0.8191 NPC93778
Intermediate Similarity 0.8191 NPC167877
Intermediate Similarity 0.8182 NPC156546
Intermediate Similarity 0.8182 NPC43747
Intermediate Similarity 0.8182 NPC108078
Intermediate Similarity 0.8173 NPC94529
Intermediate Similarity 0.8172 NPC474680
Intermediate Similarity 0.8172 NPC470223
Intermediate Similarity 0.8165 NPC311554
Intermediate Similarity 0.8165 NPC257457
Intermediate Similarity 0.8163 NPC317586
Intermediate Similarity 0.8163 NPC279974
Intermediate Similarity 0.8163 NPC69548
Intermediate Similarity 0.8163 NPC470016
Intermediate Similarity 0.8163 NPC476174
Intermediate Similarity 0.8163 NPC171395
Intermediate Similarity 0.8163 NPC263347
Intermediate Similarity 0.8163 NPC184848
Intermediate Similarity 0.8163 NPC472932
Intermediate Similarity 0.8155 NPC470267
Intermediate Similarity 0.8155 NPC60681
Intermediate Similarity 0.8155 NPC257353
Intermediate Similarity 0.8152 NPC470015
Intermediate Similarity 0.8152 NPC477373
Intermediate Similarity 0.8152 NPC168188
Intermediate Similarity 0.8152 NPC477852
Intermediate Similarity 0.8148 NPC270958
Intermediate Similarity 0.8144 NPC25750
Intermediate Similarity 0.8144 NPC107674
Intermediate Similarity 0.8144 NPC141497
Intermediate Similarity 0.8144 NPC474807
Intermediate Similarity 0.8144 NPC170220
Intermediate Similarity 0.8144 NPC470224
Intermediate Similarity 0.8144 NPC206810
Intermediate Similarity 0.8137 NPC112009
Intermediate Similarity 0.8137 NPC236390
Intermediate Similarity 0.8137 NPC140723
Intermediate Similarity 0.8137 NPC111323
Intermediate Similarity 0.8132 NPC38350
Intermediate Similarity 0.8132 NPC327002
Intermediate Similarity 0.8132 NPC201912
Intermediate Similarity 0.8132 NPC278459
Intermediate Similarity 0.8131 NPC194100
Intermediate Similarity 0.8131 NPC202889
Intermediate Similarity 0.8125 NPC477149
Intermediate Similarity 0.8125 NPC477147
Intermediate Similarity 0.8125 NPC111585
Intermediate Similarity 0.8125 NPC129913
Intermediate Similarity 0.8125 NPC148414
Intermediate Similarity 0.8125 NPC175628
Intermediate Similarity 0.8119 NPC302537
Intermediate Similarity 0.8119 NPC163372
Intermediate Similarity 0.8111 NPC477371
Intermediate Similarity 0.8105 NPC472870
Intermediate Similarity 0.8105 NPC328313
Intermediate Similarity 0.8105 NPC183546
Intermediate Similarity 0.81 NPC119036
Intermediate Similarity 0.81 NPC477813
Intermediate Similarity 0.81 NPC477854
Intermediate Similarity 0.81 NPC147954
Intermediate Similarity 0.8085 NPC212843

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  402.24
ALogP  0.1
MLogP  3.55
XLogP  2.991
HDA  5
HBD  1
Rotatable Bonds  9
TPSA  80.67
RO5 Violation  0