Drug Information

Drug ID:  NPD8295
Drug Name:  
Molecular Formula:  C41H64O13
Canonical SMILES:  OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CCC3=C4CC(C)(C)CC[C@@]4(CC[C@@]23C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
Standard InCHI:  InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h22-31,33-34,42-46H,8-19H2,1-7H3,(H,47,48)(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,33+,34-,38+,39-,40-,41+/m1/s1
Standard InCHIKey:  UFYCLHBSIKXUBO-PFDCPPQJSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8295

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 0.964 NPC75417
High Similarity 0.9636 NPC6377
High Similarity 0.9636 NPC35405
High Similarity 0.9636 NPC114441
High Similarity 0.9636 NPC309780
High Similarity 0.9636 NPC11551
High Similarity 0.9636 NPC157868
High Similarity 0.9636 NPC475171
High Similarity 0.9636 NPC473884
High Similarity 0.9636 NPC180550
High Similarity 0.9636 NPC214484
High Similarity 0.9636 NPC472949
High Similarity 0.9636 NPC208381
High Similarity 0.9636 NPC39211
High Similarity 0.9636 NPC469945
High Similarity 0.9545 NPC286347
High Similarity 0.9464 NPC62725
High Similarity 0.9464 NPC297263
High Similarity 0.9464 NPC11242
High Similarity 0.9464 NPC171544
High Similarity 0.9464 NPC64715
High Similarity 0.9464 NPC22956
High Similarity 0.9464 NPC223301
High Similarity 0.9464 NPC114484
High Similarity 0.9464 NPC301449
High Similarity 0.9464 NPC31838
High Similarity 0.9464 NPC242840
High Similarity 0.9464 NPC31193
High Similarity 0.9464 NPC159309
High Similarity 0.9464 NPC222580
High Similarity 0.9464 NPC86222
High Similarity 0.9464 NPC104372
High Similarity 0.9455 NPC224121
High Similarity 0.9386 NPC470477
High Similarity 0.9381 NPC40775
High Similarity 0.9381 NPC162574
High Similarity 0.9381 NPC475591
High Similarity 0.9381 NPC235438
High Similarity 0.9381 NPC21691
High Similarity 0.9381 NPC107966
High Similarity 0.9381 NPC213952
High Similarity 0.9381 NPC236870
High Similarity 0.9381 NPC4749
High Similarity 0.9381 NPC471965
High Similarity 0.9381 NPC249848
High Similarity 0.9381 NPC80986
High Similarity 0.9381 NPC187290
High Similarity 0.9381 NPC10607
High Similarity 0.9375 NPC294112
High Similarity 0.9375 NPC118440
High Similarity 0.9375 NPC236657
High Similarity 0.9304 NPC181066
High Similarity 0.9304 NPC469947
High Similarity 0.9298 NPC44716
High Similarity 0.9298 NPC30735
High Similarity 0.9298 NPC257211
High Similarity 0.9298 NPC283417
High Similarity 0.9298 NPC200049
High Similarity 0.9298 NPC302543
High Similarity 0.9298 NPC258617
High Similarity 0.9298 NPC262199
High Similarity 0.9298 NPC202666
High Similarity 0.9298 NPC281148
High Similarity 0.9298 NPC471964
High Similarity 0.9298 NPC235405
High Similarity 0.9298 NPC471961
High Similarity 0.9298 NPC14617
High Similarity 0.9298 NPC478066
High Similarity 0.9298 NPC2370
High Similarity 0.9292 NPC187618
High Similarity 0.9292 NPC302887
High Similarity 0.9286 NPC192791
High Similarity 0.9217 NPC471962
High Similarity 0.9217 NPC471963
High Similarity 0.9217 NPC247315
High Similarity 0.9217 NPC23275
High Similarity 0.9217 NPC160452
High Similarity 0.9217 NPC33068
High Similarity 0.9211 NPC131469
High Similarity 0.9211 NPC275343
High Similarity 0.9211 NPC313110
High Similarity 0.9138 NPC284449
High Similarity 0.9138 NPC470218
High Similarity 0.9138 NPC475368
High Similarity 0.9138 NPC285091
High Similarity 0.9099 NPC475633
High Similarity 0.9091 NPC80843
High Similarity 0.9091 NPC1046
High Similarity 0.9091 NPC128925
High Similarity 0.9091 NPC256798
High Similarity 0.9074 NPC285576
High Similarity 0.9027 NPC276758
High Similarity 0.9027 NPC18233
High Similarity 0.9027 NPC109588
High Similarity 0.9018 NPC37134
High Similarity 0.9018 NPC291903
High Similarity 0.9009 NPC138334
High Similarity 0.9009 NPC47063
High Similarity 0.9009 NPC475208
High Similarity 0.9009 NPC189884
High Similarity 0.9009 NPC238935
High Similarity 0.9009 NPC204458
High Similarity 0.9 NPC211798
High Similarity 0.9 NPC473481
High Similarity 0.9 NPC108748
High Similarity 0.9 NPC30397
High Similarity 0.9 NPC235841
High Similarity 0.9 NPC191763
High Similarity 0.9 NPC297208
High Similarity 0.9 NPC31839
High Similarity 0.8992 NPC477197
High Similarity 0.8983 NPC477075
High Similarity 0.8983 NPC477078
High Similarity 0.8983 NPC470475
High Similarity 0.8983 NPC475281
High Similarity 0.8983 NPC329923
High Similarity 0.8957 NPC241310
High Similarity 0.8957 NPC169727
High Similarity 0.8957 NPC131841
High Similarity 0.8957 NPC412
High Similarity 0.8957 NPC47567
High Similarity 0.8957 NPC258789
High Similarity 0.8957 NPC194310
High Similarity 0.8957 NPC258815
High Similarity 0.8938 NPC300419
High Similarity 0.8938 NPC475119
High Similarity 0.8938 NPC473824
High Similarity 0.8929 NPC164389
High Similarity 0.8929 NPC475486
High Similarity 0.8919 NPC116794
High Similarity 0.8919 NPC37739
High Similarity 0.8919 NPC48249
High Similarity 0.8919 NPC46388
High Similarity 0.8909 NPC242611
High Similarity 0.8909 NPC164194
High Similarity 0.8909 NPC90856
High Similarity 0.8909 NPC59804
High Similarity 0.8909 NPC270667
High Similarity 0.8909 NPC474589
High Similarity 0.8909 NPC136877
High Similarity 0.8909 NPC127056
High Similarity 0.8909 NPC174679
High Similarity 0.8909 NPC475296
High Similarity 0.8909 NPC29069
High Similarity 0.8909 NPC56713
High Similarity 0.8909 NPC274507
High Similarity 0.8909 NPC279554
High Similarity 0.8908 NPC470913
High Similarity 0.8908 NPC477076
High Similarity 0.8908 NPC477077
High Similarity 0.8908 NPC470912
High Similarity 0.8908 NPC477196
High Similarity 0.8908 NPC477079
High Similarity 0.8889 NPC130229
High Similarity 0.886 NPC105800
High Similarity 0.886 NPC232237
High Similarity 0.885 NPC288205
High Similarity 0.885 NPC51465
High Similarity 0.885 NPC75287
High Similarity 0.885 NPC476992
High Similarity 0.885 NPC305267
High Similarity 0.885 NPC160415
High Similarity 0.885 NPC161674
High Similarity 0.885 NPC58448
High Similarity 0.885 NPC26626
High Similarity 0.885 NPC471384
High Similarity 0.8839 NPC258885
High Similarity 0.8839 NPC124296
High Similarity 0.8839 NPC269315
High Similarity 0.8839 NPC271138
High Similarity 0.8833 NPC478064
High Similarity 0.8833 NPC475377
High Similarity 0.8833 NPC478065
High Similarity 0.8833 NPC301639
High Similarity 0.8833 NPC172374
High Similarity 0.8833 NPC329993
High Similarity 0.8833 NPC476074
High Similarity 0.8833 NPC262796
High Similarity 0.8833 NPC264566
High Similarity 0.8833 NPC134914
High Similarity 0.8833 NPC475167
High Similarity 0.8833 NPC45346
High Similarity 0.8833 NPC173435
High Similarity 0.8829 NPC179434
High Similarity 0.8829 NPC164419
High Similarity 0.8824 NPC477194
High Similarity 0.8824 NPC477191
High Similarity 0.8824 NPC477193
High Similarity 0.8824 NPC477192
High Similarity 0.8824 NPC470476
High Similarity 0.8818 NPC237503
High Similarity 0.8818 NPC204407
High Similarity 0.8818 NPC306746
High Similarity 0.8818 NPC57362
High Similarity 0.8818 NPC167383
High Similarity 0.8793 NPC278163
High Similarity 0.8793 NPC187950
High Similarity 0.8793 NPC470478
High Similarity 0.8783 NPC135849
High Similarity 0.8783 NPC25663

Drug Structure

External Identifiers

TTD   DCL000561
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   177399
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  764.43
ALogP  -0.4252
MLogP  4.54
XLogP  6.45
HDA  13
HBD  7
Rotatable Bonds  20
TPSA  212.67
RO5 Violation  3