Drug Information

Drug ID:  NPD884
Drug Name:  
Molecular Formula:  C12H21NO8S
Canonical SMILES:  NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H](C2OC(O1)(C)C)OC(O3)(C)C
Standard InCHI:  InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9?,12+/m1/s1
Standard InCHIKey:  KJADKKWYZYXHBB-QCRMXMCDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD884

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 1.0 NPC326557
Intermediate Similarity 0.7241 NPC323361
Intermediate Similarity 0.7241 NPC130683
Intermediate Similarity 0.7143 NPC82512
Intermediate Similarity 0.7049 NPC219040
Remote Similarity 0.6897 NPC124963
Remote Similarity 0.6897 NPC326533
Remote Similarity 0.6897 NPC233726
Remote Similarity 0.6897 NPC23134
Remote Similarity 0.6833 NPC303727
Remote Similarity 0.6786 NPC230789
Remote Similarity 0.6786 NPC252918
Remote Similarity 0.6724 NPC323574
Remote Similarity 0.6719 NPC472026
Remote Similarity 0.6667 NPC89145
Remote Similarity 0.6667 NPC246558
Remote Similarity 0.6667 NPC165198
Remote Similarity 0.6667 NPC107914
Remote Similarity 0.6667 NPC67660
Remote Similarity 0.6667 NPC290179
Remote Similarity 0.6667 NPC34877
Remote Similarity 0.6667 NPC58629
Remote Similarity 0.6667 NPC242073
Remote Similarity 0.6667 NPC145112
Remote Similarity 0.6667 NPC157514
Remote Similarity 0.6667 NPC269166
Remote Similarity 0.6552 NPC299781
Remote Similarity 0.6552 NPC282143
Remote Similarity 0.6552 NPC157193
Remote Similarity 0.6552 NPC42503
Remote Similarity 0.6508 NPC472025
Remote Similarity 0.6429 NPC85078
Remote Similarity 0.6379 NPC14144
Remote Similarity 0.6349 NPC148424
Remote Similarity 0.6308 NPC143326
Remote Similarity 0.6269 NPC268243
Remote Similarity 0.625 NPC70756
Remote Similarity 0.625 NPC29721
Remote Similarity 0.625 NPC320240
Remote Similarity 0.6212 NPC477755
Remote Similarity 0.6212 NPC477753
Remote Similarity 0.6212 NPC477757
Remote Similarity 0.6212 NPC477762
Remote Similarity 0.6212 NPC477750
Remote Similarity 0.6212 NPC477763
Remote Similarity 0.6207 NPC321087
Remote Similarity 0.6207 NPC277475
Remote Similarity 0.6154 NPC322855
Remote Similarity 0.6154 NPC320032
Remote Similarity 0.6154 NPC317023
Remote Similarity 0.6081 NPC138273
Remote Similarity 0.6034 NPC69445
Remote Similarity 0.6034 NPC165846
Remote Similarity 0.6034 NPC289758
Remote Similarity 0.6034 NPC199857
Remote Similarity 0.6034 NPC73906
Remote Similarity 0.6034 NPC21209
Remote Similarity 0.6034 NPC285364
Remote Similarity 0.6034 NPC255377
Remote Similarity 0.6034 NPC92246
Remote Similarity 0.6034 NPC176017
Remote Similarity 0.597 NPC155457
Remote Similarity 0.5857 NPC471760
Remote Similarity 0.5857 NPC12040
Remote Similarity 0.5857 NPC76881
Remote Similarity 0.5857 NPC190418
Remote Similarity 0.5857 NPC471761
Remote Similarity 0.5857 NPC147292
Remote Similarity 0.5833 NPC112363
Remote Similarity 0.5811 NPC185419
Remote Similarity 0.5811 NPC184550
Remote Similarity 0.5806 NPC329095
Remote Similarity 0.5797 NPC325773
Remote Similarity 0.5797 NPC277570
Remote Similarity 0.5775 NPC477751
Remote Similarity 0.5775 NPC477752
Remote Similarity 0.5775 NPC477756
Remote Similarity 0.5775 NPC477764
Remote Similarity 0.5733 NPC291228
Remote Similarity 0.5733 NPC308096
Remote Similarity 0.5714 NPC13143
Remote Similarity 0.5714 NPC294813
Remote Similarity 0.5714 NPC6848
Remote Similarity 0.5714 NPC266553
Remote Similarity 0.5714 NPC320043
Remote Similarity 0.5714 NPC103672
Remote Similarity 0.5714 NPC31496
Remote Similarity 0.5694 NPC477758
Remote Similarity 0.5694 NPC206601
Remote Similarity 0.5694 NPC477759
Remote Similarity 0.5694 NPC477760
Remote Similarity 0.5694 NPC477761
Remote Similarity 0.5694 NPC477754
Remote Similarity 0.5625 NPC317501
Remote Similarity 0.5625 NPC314821
Remote Similarity 0.5625 NPC317626
Remote Similarity 0.5616 NPC97736
Remote Similarity 0.5616 NPC67099
Remote Similarity 0.5616 NPC250619
Remote Similarity 0.5616 NPC50228

Drug Structure

External Identifiers

TTD   DCL000928
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56842108
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  339.10
ALogP  -1.5374
MLogP  1.68
XLogP  -1.204
HDA  9
HBD  1
Rotatable Bonds  8
TPSA  123.92
RO5 Violation  0