Drug Information

Drug ID:  NPD8319
Drug Name:  
Molecular Formula:  C42H53NO15
Canonical SMILES:  COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@H](O1)C)O)C(=O)c1c(C3=O)cccc1O
Standard InCHI:  InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24+,27+,28+,29+,30+,31+,35+,39-,40-,42-/m1/s1
Standard InCHIKey:  USZYSDMBJDPRIF-IFRWQTOUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8319

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 NPC314941
High Similarity 0.9837 NPC315889
High Similarity 0.9508 NPC42286
High Similarity 0.9351 NPC313274
High Similarity 0.9072 NPC315253
High Similarity 0.884 NPC183441
High Similarity 0.8743 NPC314738
High Similarity 0.8743 NPC109403
High Similarity 0.8743 NPC261012
High Similarity 0.8696 NPC176246
High Similarity 0.8639 NPC316412
High Similarity 0.8639 NPC315351
High Similarity 0.8602 NPC72783
High Similarity 0.8587 NPC65118
High Similarity 0.8579 NPC478021
High Similarity 0.8564 NPC478020
High Similarity 0.8564 NPC478022
High Similarity 0.8541 NPC70862
High Similarity 0.8533 NPC294501
High Similarity 0.8525 NPC175477
Intermediate Similarity 0.8449 NPC470581
Intermediate Similarity 0.8449 NPC470582
Intermediate Similarity 0.8449 NPC115447
Intermediate Similarity 0.8441 NPC19056
Intermediate Similarity 0.8441 NPC470583
Intermediate Similarity 0.8432 NPC270027
Intermediate Similarity 0.8426 NPC314946
Intermediate Similarity 0.8404 NPC187441
Intermediate Similarity 0.8404 NPC283980
Intermediate Similarity 0.8398 NPC252156
Intermediate Similarity 0.8361 NPC478026
Intermediate Similarity 0.8359 NPC133775
Intermediate Similarity 0.8359 NPC108487
Intermediate Similarity 0.8352 NPC187934
Intermediate Similarity 0.8352 NPC97637
Intermediate Similarity 0.8351 NPC266513
Intermediate Similarity 0.8351 NPC83331
Intermediate Similarity 0.829 NPC314672
Intermediate Similarity 0.8287 NPC53139
Intermediate Similarity 0.828 NPC470580
Intermediate Similarity 0.8263 NPC477860
Intermediate Similarity 0.8263 NPC475161
Intermediate Similarity 0.8244 NPC313582
Intermediate Similarity 0.8232 NPC206641
Intermediate Similarity 0.8232 NPC208651
Intermediate Similarity 0.8223 NPC316164
Intermediate Similarity 0.822 NPC313452
Intermediate Similarity 0.8214 NPC282474
Intermediate Similarity 0.8214 NPC470197
Intermediate Similarity 0.8214 NPC470200
Intermediate Similarity 0.8214 NPC470193
Intermediate Similarity 0.8214 NPC470194
Intermediate Similarity 0.8214 NPC470195
Intermediate Similarity 0.8214 NPC470198
Intermediate Similarity 0.8214 NPC316274
Intermediate Similarity 0.8214 NPC470196
Intermediate Similarity 0.8201 NPC289876
Intermediate Similarity 0.8182 NPC131405
Intermediate Similarity 0.8177 NPC148323
Intermediate Similarity 0.8177 NPC283480
Intermediate Similarity 0.8168 NPC315221
Intermediate Similarity 0.8162 NPC329647
Intermediate Similarity 0.8162 NPC470735
Intermediate Similarity 0.8154 NPC48474
Intermediate Similarity 0.8148 NPC186800
Intermediate Similarity 0.8148 NPC470667
Intermediate Similarity 0.8135 NPC87583
Intermediate Similarity 0.8122 NPC174599
Intermediate Similarity 0.8122 NPC192219
Intermediate Similarity 0.8122 NPC82190
Intermediate Similarity 0.8122 NPC3449
Intermediate Similarity 0.8115 NPC58538
Intermediate Similarity 0.8112 NPC470199
Intermediate Similarity 0.8112 NPC314459
Intermediate Similarity 0.8109 NPC314596
Intermediate Similarity 0.8105 NPC46958
Intermediate Similarity 0.8105 NPC475246
Intermediate Similarity 0.8095 NPC203751
Intermediate Similarity 0.8073 NPC85316
Intermediate Similarity 0.8073 NPC197357
Intermediate Similarity 0.8066 NPC205172
Intermediate Similarity 0.8066 NPC209393
Intermediate Similarity 0.8053 NPC68381
Intermediate Similarity 0.8053 NPC3718
Intermediate Similarity 0.8051 NPC205721
Intermediate Similarity 0.8041 NPC221140
Intermediate Similarity 0.8041 NPC475352
Intermediate Similarity 0.8041 NPC475220
Intermediate Similarity 0.8041 NPC229817
Intermediate Similarity 0.8041 NPC473686
Intermediate Similarity 0.8031 NPC293227
Intermediate Similarity 0.8031 NPC473631
Intermediate Similarity 0.8031 NPC475662
Intermediate Similarity 0.8031 NPC329790
Intermediate Similarity 0.8031 NPC473717
Intermediate Similarity 0.8021 NPC114257
Intermediate Similarity 0.8021 NPC299149
Intermediate Similarity 0.8021 NPC153578
Intermediate Similarity 0.8021 NPC277710
Intermediate Similarity 0.801 NPC66820
Intermediate Similarity 0.801 NPC92403
Intermediate Similarity 0.801 NPC170018
Intermediate Similarity 0.801 NPC102053
Intermediate Similarity 0.801 NPC76112
Intermediate Similarity 0.8 NPC105591
Intermediate Similarity 0.8 NPC472054
Intermediate Similarity 0.8 NPC85368
Intermediate Similarity 0.799 NPC292706
Intermediate Similarity 0.799 NPC170101
Intermediate Similarity 0.799 NPC224557
Intermediate Similarity 0.7981 NPC316368
Intermediate Similarity 0.7981 NPC284236
Intermediate Similarity 0.7968 NPC178281
Intermediate Similarity 0.7967 NPC474621
Intermediate Similarity 0.7967 NPC474622
Intermediate Similarity 0.7949 NPC241847
Intermediate Similarity 0.7947 NPC30432
Intermediate Similarity 0.7947 NPC111536
Intermediate Similarity 0.7947 NPC271385
Intermediate Similarity 0.7947 NPC76128
Intermediate Similarity 0.7947 NPC5029
Intermediate Similarity 0.7947 NPC13989
Intermediate Similarity 0.794 NPC314687
Intermediate Similarity 0.7933 NPC478046
Intermediate Similarity 0.7933 NPC478047
Intermediate Similarity 0.7933 NPC328856
Intermediate Similarity 0.7933 NPC180210
Intermediate Similarity 0.7933 NPC321226
Intermediate Similarity 0.7933 NPC314914
Intermediate Similarity 0.7917 NPC475233
Intermediate Similarity 0.7912 NPC474533
Intermediate Similarity 0.7912 NPC474534
Intermediate Similarity 0.7908 NPC282636
Intermediate Similarity 0.7908 NPC294863
Intermediate Similarity 0.7897 NPC106700
Intermediate Similarity 0.7895 NPC298778
Intermediate Similarity 0.7887 NPC208069
Intermediate Similarity 0.7885 NPC478048
Intermediate Similarity 0.7884 NPC471295
Intermediate Similarity 0.7884 NPC63470
Intermediate Similarity 0.788 NPC478027
Intermediate Similarity 0.7879 NPC264302
Intermediate Similarity 0.7872 NPC99216
Intermediate Similarity 0.7869 NPC182921
Intermediate Similarity 0.7869 NPC470408
Intermediate Similarity 0.7869 NPC218870
Intermediate Similarity 0.7869 NPC474824
Intermediate Similarity 0.7865 NPC307754
Intermediate Similarity 0.7865 NPC223735
Intermediate Similarity 0.7865 NPC474345
Intermediate Similarity 0.7865 NPC63105
Intermediate Similarity 0.7861 NPC278329
Intermediate Similarity 0.7861 NPC146837
Intermediate Similarity 0.7861 NPC212099
Intermediate Similarity 0.7861 NPC101116
Intermediate Similarity 0.7853 NPC315619
Intermediate Similarity 0.7842 NPC222455
Intermediate Similarity 0.7838 NPC257309
Intermediate Similarity 0.7835 NPC84494
Intermediate Similarity 0.7835 NPC245059
Intermediate Similarity 0.7831 NPC469419
Intermediate Similarity 0.7812 NPC98776
Intermediate Similarity 0.7812 NPC470438
Intermediate Similarity 0.7812 NPC470335
Intermediate Similarity 0.7812 NPC199357
Intermediate Similarity 0.7812 NPC168789
Intermediate Similarity 0.7812 NPC470336
Intermediate Similarity 0.7812 NPC213052
Intermediate Similarity 0.7806 NPC75574
Intermediate Similarity 0.7802 NPC475407
Intermediate Similarity 0.7795 NPC470448
Intermediate Similarity 0.7795 NPC470452
Intermediate Similarity 0.7795 NPC470453
Intermediate Similarity 0.7795 NPC164047
Intermediate Similarity 0.779 NPC94781
Intermediate Similarity 0.7784 NPC477682
Intermediate Similarity 0.7784 NPC469418
Intermediate Similarity 0.7784 NPC477683
Intermediate Similarity 0.7784 NPC474861
Intermediate Similarity 0.7772 NPC472391
Intermediate Similarity 0.776 NPC473113
Intermediate Similarity 0.7754 NPC284495
Intermediate Similarity 0.7749 NPC246274
Intermediate Similarity 0.7749 NPC5319
Intermediate Similarity 0.7747 NPC280753
Intermediate Similarity 0.7747 NPC44378
Intermediate Similarity 0.7745 NPC116862
Intermediate Similarity 0.7744 NPC212290
Intermediate Similarity 0.7744 NPC198902
Intermediate Similarity 0.7732 NPC314489
Intermediate Similarity 0.7732 NPC198893
Intermediate Similarity 0.7732 NPC231787
Intermediate Similarity 0.7732 NPC469345
Intermediate Similarity 0.7732 NPC477816
Intermediate Similarity 0.7732 NPC232818
Intermediate Similarity 0.7727 NPC97817
Intermediate Similarity 0.7727 NPC30011
Intermediate Similarity 0.7727 NPC72554
Intermediate Similarity 0.7723 NPC472392
Intermediate Similarity 0.7723 NPC472375

Drug Structure

External Identifiers

TTD   DAP001342
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   152688
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  811.34
ALogP  -4.5275
MLogP  4.32
XLogP  1.171
HDA  14
HBD  4
Rotatable Bonds  21
TPSA  217.05
RO5 Violation  1