Drug Information

Drug ID:  NPD7473
Drug Name:  S-8921
Molecular Formula:  C30H36O9
Canonical SMILES:  CCC(CC(=O)c1c(C(=O)OC)c(c2ccc(c(c2)OC)OC)c2c(c1O)cc(c(c2OC)OC)OC)CC
Standard InCHI:  InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3
Standard InCHIKey:  QEJQEIIPZKQCNP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7473

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 0.9264 NPC99613
High Similarity 0.9264 NPC49487
High Similarity 0.9202 NPC234331
High Similarity 0.9182 NPC37543
High Similarity 0.9182 NPC178976
High Similarity 0.9182 NPC199463
High Similarity 0.9152 NPC158226
High Similarity 0.9141 NPC29160
High Similarity 0.913 NPC311740
High Similarity 0.9119 NPC77807
High Similarity 0.9119 NPC14561
High Similarity 0.9119 NPC5379
High Similarity 0.908 NPC26386
High Similarity 0.9068 NPC84571
High Similarity 0.9057 NPC226656
High Similarity 0.9057 NPC66508
High Similarity 0.903 NPC163130
High Similarity 0.903 NPC165979
High Similarity 0.9018 NPC474350
High Similarity 0.9012 NPC66288
High Similarity 0.9006 NPC45846
High Similarity 0.9006 NPC324736
High Similarity 0.9 NPC146211
High Similarity 0.8994 NPC107109
High Similarity 0.8981 NPC329933
High Similarity 0.8974 NPC125801
High Similarity 0.8963 NPC25361
High Similarity 0.8957 NPC108767
High Similarity 0.8951 NPC47623
High Similarity 0.8951 NPC472055
High Similarity 0.8944 NPC222689
High Similarity 0.8944 NPC263483
High Similarity 0.8944 NPC35598
High Similarity 0.8931 NPC312338
High Similarity 0.8931 NPC149889
High Similarity 0.8917 NPC2569
High Similarity 0.8917 NPC172329
High Similarity 0.891 NPC225173
High Similarity 0.891 NPC163846
High Similarity 0.8902 NPC197168
High Similarity 0.8902 NPC270837
High Similarity 0.8902 NPC236132
High Similarity 0.8896 NPC474187
High Similarity 0.8889 NPC470339
High Similarity 0.8889 NPC315157
High Similarity 0.8882 NPC474167
High Similarity 0.8882 NPC279605
High Similarity 0.8882 NPC470762
High Similarity 0.8868 NPC473201
High Similarity 0.8868 NPC78505
High Similarity 0.8868 NPC302783
High Similarity 0.8862 NPC109827
High Similarity 0.8862 NPC124470
High Similarity 0.8855 NPC76647
High Similarity 0.8854 NPC245584
High Similarity 0.8854 NPC126767
High Similarity 0.8854 NPC56433
High Similarity 0.8854 NPC312929
High Similarity 0.8854 NPC190648
High Similarity 0.8854 NPC289042
High Similarity 0.8854 NPC118027
High Similarity 0.8854 NPC34802
High Similarity 0.8848 NPC471788
High Similarity 0.8841 NPC144843
High Similarity 0.8841 NPC294965
High Similarity 0.8834 NPC470342
High Similarity 0.8834 NPC474287
High Similarity 0.8834 NPC475886
High Similarity 0.8834 NPC472060
High Similarity 0.8834 NPC299436
High Similarity 0.8834 NPC472052
High Similarity 0.8827 NPC143328
High Similarity 0.8827 NPC217677
High Similarity 0.8827 NPC165977
High Similarity 0.882 NPC66029
High Similarity 0.882 NPC38898
High Similarity 0.8812 NPC175978
High Similarity 0.8812 NPC164912
High Similarity 0.881 NPC4200
High Similarity 0.8805 NPC255641
High Similarity 0.8805 NPC205766
High Similarity 0.8805 NPC147735
High Similarity 0.8805 NPC470568
High Similarity 0.8805 NPC472279
High Similarity 0.8805 NPC290954
High Similarity 0.8805 NPC294646
High Similarity 0.8802 NPC188079
High Similarity 0.8797 NPC476058
High Similarity 0.8795 NPC474042
High Similarity 0.8795 NPC20216
High Similarity 0.8795 NPC477835
High Similarity 0.8795 NPC174734
High Similarity 0.879 NPC25844
High Similarity 0.8788 NPC156082
High Similarity 0.8788 NPC300984
High Similarity 0.878 NPC87431
High Similarity 0.878 NPC278052
High Similarity 0.878 NPC474186
High Similarity 0.878 NPC475883
High Similarity 0.878 NPC474351
High Similarity 0.878 NPC40491
High Similarity 0.8773 NPC125713
High Similarity 0.8773 NPC104876
High Similarity 0.8773 NPC245891
High Similarity 0.8772 NPC473785
High Similarity 0.8765 NPC54928
High Similarity 0.8765 NPC196771
High Similarity 0.8765 NPC227062
High Similarity 0.8765 NPC216307
High Similarity 0.8758 NPC93552
High Similarity 0.8758 NPC475895
High Similarity 0.8757 NPC181523
High Similarity 0.875 NPC118427
High Similarity 0.875 NPC20543
High Similarity 0.875 NPC246716
High Similarity 0.875 NPC17219
High Similarity 0.875 NPC470569
High Similarity 0.875 NPC1827
High Similarity 0.875 NPC239440
High Similarity 0.8743 NPC471180
High Similarity 0.8743 NPC218226
High Similarity 0.8736 NPC105591
High Similarity 0.8735 NPC267153
High Similarity 0.8735 NPC191930
High Similarity 0.8735 NPC112981
High Similarity 0.8727 NPC201800
High Similarity 0.8727 NPC473445
High Similarity 0.8727 NPC229632
High Similarity 0.8727 NPC149389
High Similarity 0.8727 NPC42797
High Similarity 0.872 NPC228785
High Similarity 0.872 NPC155302
High Similarity 0.872 NPC320359
High Similarity 0.872 NPC161947
High Similarity 0.872 NPC56085
High Similarity 0.872 NPC476506
High Similarity 0.872 NPC14353
High Similarity 0.872 NPC36217
High Similarity 0.872 NPC185617
High Similarity 0.872 NPC119224
High Similarity 0.8718 NPC84266
High Similarity 0.8713 NPC207467
High Similarity 0.8712 NPC136674
High Similarity 0.8712 NPC296044
High Similarity 0.8712 NPC167098
High Similarity 0.8712 NPC108456
High Similarity 0.8706 NPC289147
High Similarity 0.8706 NPC227906
High Similarity 0.8706 NPC139350
High Similarity 0.8704 NPC226025
High Similarity 0.8704 NPC16286
High Similarity 0.8704 NPC68727
High Similarity 0.8704 NPC472048
High Similarity 0.8704 NPC255807
High Similarity 0.8704 NPC31018
High Similarity 0.8698 NPC477836
High Similarity 0.8698 NPC471181
High Similarity 0.8698 NPC473113
High Similarity 0.8696 NPC268992
High Similarity 0.8696 NPC154683
High Similarity 0.8696 NPC113608
High Similarity 0.8696 NPC470337
High Similarity 0.8696 NPC217447
High Similarity 0.8696 NPC470338
High Similarity 0.8696 NPC51824
High Similarity 0.8696 NPC474993
High Similarity 0.8696 NPC40356
High Similarity 0.869 NPC26568
High Similarity 0.869 NPC300307
High Similarity 0.869 NPC117911
High Similarity 0.8688 NPC119929
High Similarity 0.8683 NPC30027
High Similarity 0.8683 NPC272502
High Similarity 0.8683 NPC37870
High Similarity 0.8683 NPC39091
High Similarity 0.8683 NPC43319
High Similarity 0.8675 NPC249181
High Similarity 0.8675 NPC477689
High Similarity 0.8675 NPC7483
High Similarity 0.8675 NPC101769
High Similarity 0.8675 NPC291977
High Similarity 0.8675 NPC284007
High Similarity 0.8675 NPC220313
High Similarity 0.8671 NPC138978
High Similarity 0.8667 NPC266314
High Similarity 0.8667 NPC303565
High Similarity 0.8667 NPC61010
High Similarity 0.8663 NPC212290
High Similarity 0.8663 NPC113446
High Similarity 0.8662 NPC19896
High Similarity 0.8659 NPC328122
High Similarity 0.8659 NPC100123
High Similarity 0.8659 NPC235448
High Similarity 0.8659 NPC85121
High Similarity 0.8659 NPC474373
High Similarity 0.8659 NPC210459
High Similarity 0.8655 NPC324220
High Similarity 0.8655 NPC312630
High Similarity 0.8654 NPC250755
High Similarity 0.8654 NPC94076

Drug Structure

External Identifiers

TTD   DIB014340
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  540.24
ALogP  -1.7166
MLogP  3.77
XLogP  4.566
HDA  3
HBD  1
Rotatable Bonds  22
TPSA  109.75
RO5 Violation  1