Drug Information

Drug ID:  NPD8449
Drug Name:  
Molecular Formula:  C45H73NO15
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Standard InCHIKey:  MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8449

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 NPC122819
High Similarity 0.9918 NPC150057
High Similarity 0.9918 NPC147753
High Similarity 0.9917 NPC25455
High Similarity 0.9917 NPC15249
High Similarity 0.9603 NPC287885
High Similarity 0.9262 NPC296686
High Similarity 0.873 NPC265275
High Similarity 0.873 NPC94881
High Similarity 0.873 NPC48886
Intermediate Similarity 0.8421 NPC297058
Intermediate Similarity 0.8264 NPC95920
Intermediate Similarity 0.8264 NPC253645
Intermediate Similarity 0.8264 NPC147835
Intermediate Similarity 0.8264 NPC85001
Intermediate Similarity 0.8115 NPC309278
Intermediate Similarity 0.8115 NPC248746
Intermediate Similarity 0.8115 NPC218571
Intermediate Similarity 0.8115 NPC249265
Intermediate Similarity 0.8115 NPC194207
Intermediate Similarity 0.8115 NPC470433
Intermediate Similarity 0.8115 NPC475333
Intermediate Similarity 0.8115 NPC6806
Intermediate Similarity 0.8115 NPC22779
Intermediate Similarity 0.8115 NPC84956
Intermediate Similarity 0.8115 NPC477809
Intermediate Similarity 0.8115 NPC244086
Intermediate Similarity 0.8115 NPC208383
Intermediate Similarity 0.8115 NPC102016
Intermediate Similarity 0.8115 NPC46190
Intermediate Similarity 0.8115 NPC73243
Intermediate Similarity 0.8115 NPC224098
Intermediate Similarity 0.8115 NPC150372
Intermediate Similarity 0.8115 NPC171073
Intermediate Similarity 0.8115 NPC232054
Intermediate Similarity 0.8115 NPC475550
Intermediate Similarity 0.8115 NPC300557
Intermediate Similarity 0.8115 NPC95051
Intermediate Similarity 0.8099 NPC283829
Intermediate Similarity 0.8099 NPC230507
Intermediate Similarity 0.8099 NPC14704
Intermediate Similarity 0.8099 NPC305423
Intermediate Similarity 0.8099 NPC113044
Intermediate Similarity 0.8099 NPC470432
Intermediate Similarity 0.8099 NPC161676
Intermediate Similarity 0.8049 NPC224314
Intermediate Similarity 0.8049 NPC477811
Intermediate Similarity 0.8049 NPC269297
Intermediate Similarity 0.8049 NPC87998
Intermediate Similarity 0.8049 NPC222202
Intermediate Similarity 0.8049 NPC23808
Intermediate Similarity 0.8033 NPC98696
Intermediate Similarity 0.8017 NPC181845
Intermediate Similarity 0.7984 NPC477028
Intermediate Similarity 0.7984 NPC13193
Intermediate Similarity 0.7984 NPC477032
Intermediate Similarity 0.7984 NPC476547
Intermediate Similarity 0.7984 NPC294129
Intermediate Similarity 0.7984 NPC475247
Intermediate Similarity 0.7984 NPC124677
Intermediate Similarity 0.7967 NPC475670
Intermediate Similarity 0.7967 NPC477026
Intermediate Similarity 0.7967 NPC42482
Intermediate Similarity 0.7967 NPC477027
Intermediate Similarity 0.7967 NPC70204
Intermediate Similarity 0.7967 NPC40440
Intermediate Similarity 0.7967 NPC306131
Intermediate Similarity 0.7951 NPC94272
Intermediate Similarity 0.7926 NPC262050
Intermediate Similarity 0.792 NPC32361
Intermediate Similarity 0.792 NPC244431
Intermediate Similarity 0.792 NPC210569
Intermediate Similarity 0.792 NPC263359
Intermediate Similarity 0.792 NPC31896
Intermediate Similarity 0.792 NPC42171
Intermediate Similarity 0.7903 NPC247037
Intermediate Similarity 0.7903 NPC141433
Intermediate Similarity 0.7886 NPC476541
Intermediate Similarity 0.7886 NPC476540
Intermediate Similarity 0.7886 NPC476538
Intermediate Similarity 0.7886 NPC476539
Intermediate Similarity 0.7857 NPC79900
Intermediate Similarity 0.784 NPC197231
Intermediate Similarity 0.7795 NPC477810
Intermediate Similarity 0.7795 NPC167183
Intermediate Similarity 0.7795 NPC32707
Intermediate Similarity 0.7795 NPC11548
Intermediate Similarity 0.7795 NPC477808
Intermediate Similarity 0.7778 NPC254255
Intermediate Similarity 0.7778 NPC19888
Intermediate Similarity 0.7778 NPC308140
Intermediate Similarity 0.7778 NPC112274
Intermediate Similarity 0.7734 NPC477029
Intermediate Similarity 0.7734 NPC477030
Intermediate Similarity 0.7734 NPC477031
Intermediate Similarity 0.7734 NPC63609
Intermediate Similarity 0.7724 NPC474569
Intermediate Similarity 0.7724 NPC242748
Intermediate Similarity 0.7724 NPC473923
Intermediate Similarity 0.7724 NPC473476
Intermediate Similarity 0.7717 NPC51154
Intermediate Similarity 0.7717 NPC476546
Intermediate Similarity 0.7698 NPC13190
Intermediate Similarity 0.7674 NPC477807
Intermediate Similarity 0.7661 NPC226642
Intermediate Similarity 0.7656 NPC208832
Intermediate Similarity 0.7642 NPC212874
Intermediate Similarity 0.7623 NPC176012
Intermediate Similarity 0.7623 NPC272015
Intermediate Similarity 0.76 NPC295980
Intermediate Similarity 0.7581 NPC26798
Intermediate Similarity 0.7581 NPC309448
Intermediate Similarity 0.7578 NPC469347
Intermediate Similarity 0.7578 NPC469348
Intermediate Similarity 0.7578 NPC307642
Intermediate Similarity 0.7578 NPC476693
Intermediate Similarity 0.7559 NPC470748
Intermediate Similarity 0.7557 NPC229962
Intermediate Similarity 0.7557 NPC195560
Intermediate Similarity 0.754 NPC302057
Intermediate Similarity 0.754 NPC476835
Intermediate Similarity 0.752 NPC190395
Intermediate Similarity 0.752 NPC473469
Intermediate Similarity 0.7519 NPC469943
Intermediate Similarity 0.75 NPC207243
Intermediate Similarity 0.75 NPC470885
Intermediate Similarity 0.75 NPC187400
Intermediate Similarity 0.75 NPC221562
Intermediate Similarity 0.75 NPC198325
Intermediate Similarity 0.75 NPC233391
Intermediate Similarity 0.75 NPC50689
Intermediate Similarity 0.7481 NPC160888
Intermediate Similarity 0.7481 NPC475403
Intermediate Similarity 0.7481 NPC475357
Intermediate Similarity 0.7462 NPC148965
Intermediate Similarity 0.746 NPC220427
Intermediate Similarity 0.746 NPC7213
Intermediate Similarity 0.7459 NPC282669
Intermediate Similarity 0.7444 NPC476544
Intermediate Similarity 0.7444 NPC182900
Intermediate Similarity 0.7444 NPC249553
Intermediate Similarity 0.7444 NPC476545
Intermediate Similarity 0.7444 NPC476543
Intermediate Similarity 0.7442 NPC476671
Intermediate Similarity 0.7442 NPC144068
Intermediate Similarity 0.7438 NPC243728
Intermediate Similarity 0.7438 NPC473890
Intermediate Similarity 0.7424 NPC161738
Intermediate Similarity 0.7424 NPC476085
Intermediate Similarity 0.7424 NPC473633
Intermediate Similarity 0.7422 NPC114188
Intermediate Similarity 0.7405 NPC20979
Intermediate Similarity 0.7402 NPC157530
Intermediate Similarity 0.7402 NPC14630
Intermediate Similarity 0.7402 NPC250089
Intermediate Similarity 0.7388 NPC94072
Intermediate Similarity 0.7388 NPC478138
Intermediate Similarity 0.7388 NPC43842
Intermediate Similarity 0.7388 NPC305771
Intermediate Similarity 0.7388 NPC15918
Intermediate Similarity 0.7388 NPC169816
Intermediate Similarity 0.7381 NPC63368
Intermediate Similarity 0.7381 NPC14946
Intermediate Similarity 0.7381 NPC208650
Intermediate Similarity 0.7377 NPC158088
Intermediate Similarity 0.736 NPC475365
Intermediate Similarity 0.7348 NPC476691
Intermediate Similarity 0.7348 NPC476692
Intermediate Similarity 0.7348 NPC10366
Intermediate Similarity 0.7339 NPC288694
Intermediate Similarity 0.7339 NPC312553
Intermediate Similarity 0.7339 NPC159036
Intermediate Similarity 0.7333 NPC256983
Intermediate Similarity 0.7333 NPC295133
Intermediate Similarity 0.7333 NPC202261
Intermediate Similarity 0.7333 NPC257207
Intermediate Similarity 0.7333 NPC106589
Intermediate Similarity 0.7323 NPC128123
Intermediate Similarity 0.7323 NPC51172
Intermediate Similarity 0.7323 NPC246124
Intermediate Similarity 0.7323 NPC125324
Intermediate Similarity 0.7323 NPC159005
Intermediate Similarity 0.7323 NPC180183
Intermediate Similarity 0.7323 NPC6931
Intermediate Similarity 0.7323 NPC49032
Intermediate Similarity 0.7302 NPC152584
Intermediate Similarity 0.7302 NPC208477
Intermediate Similarity 0.7302 NPC127801
Intermediate Similarity 0.7302 NPC194842
Intermediate Similarity 0.7302 NPC208594
Intermediate Similarity 0.7302 NPC269627
Intermediate Similarity 0.7302 NPC69737
Intermediate Similarity 0.7302 NPC160816
Intermediate Similarity 0.7295 NPC474164
Intermediate Similarity 0.7287 NPC92710
Intermediate Similarity 0.728 NPC155010
Intermediate Similarity 0.728 NPC120123
Intermediate Similarity 0.728 NPC475701
Intermediate Similarity 0.728 NPC286969
Intermediate Similarity 0.728 NPC31907

Drug Structure

External Identifiers

TTD   DNAP001478
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   73611
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  867.50
ALogP  -4.2299
MLogP  4.65
XLogP  2.64
HDA  16
HBD  9
Rotatable Bonds  21
TPSA  238.48
RO5 Violation  2