Drug Information

Drug ID:  NPD7525
Drug Name:  Hemomex I
Molecular Formula:  C30H52O4
Canonical SMILES:  CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C
Standard InCHI:  InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1
Standard InCHIKey:  SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Max Developmental Stage:  Registered
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7525

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 NPC236237
High Similarity 1.0 NPC102253
High Similarity 1.0 NPC322313
High Similarity 0.9865 NPC273410
High Similarity 0.9865 NPC80530
High Similarity 0.973 NPC244385
High Similarity 0.973 NPC167037
High Similarity 0.973 NPC285761
High Similarity 0.973 NPC6978
High Similarity 0.973 NPC138621
High Similarity 0.961 NPC207013
High Similarity 0.9474 NPC13554
High Similarity 0.9459 NPC237460
High Similarity 0.9359 NPC110778
High Similarity 0.9324 NPC3403
High Similarity 0.925 NPC201273
High Similarity 0.9231 NPC296701
High Similarity 0.9231 NPC30166
High Similarity 0.9231 NPC218616
High Similarity 0.9211 NPC85346
High Similarity 0.9211 NPC301707
High Similarity 0.9211 NPC302041
High Similarity 0.9211 NPC65897
High Similarity 0.92 NPC189883
High Similarity 0.9114 NPC193870
High Similarity 0.9114 NPC141941
High Similarity 0.9114 NPC477818
High Similarity 0.9091 NPC1319
High Similarity 0.9079 NPC214570
High Similarity 0.9079 NPC198968
High Similarity 0.9079 NPC318495
High Similarity 0.9079 NPC155986
High Similarity 0.9067 NPC471723
High Similarity 0.9067 NPC141071
High Similarity 0.9067 NPC257347
High Similarity 0.9012 NPC24277
High Similarity 0.9012 NPC6605
High Similarity 0.9 NPC124172
High Similarity 0.9 NPC478102
High Similarity 0.9 NPC475798
High Similarity 0.9 NPC127606
High Similarity 0.8974 NPC236112
High Similarity 0.8961 NPC275910
High Similarity 0.8961 NPC312328
High Similarity 0.8947 NPC240604
High Similarity 0.8947 NPC14112
High Similarity 0.8947 NPC300324
High Similarity 0.8947 NPC202642
High Similarity 0.8947 NPC134330
High Similarity 0.8947 NPC129165
High Similarity 0.8947 NPC46160
High Similarity 0.8947 NPC321016
High Similarity 0.8947 NPC321381
High Similarity 0.8947 NPC86305
High Similarity 0.8947 NPC107059
High Similarity 0.8947 NPC73875
High Similarity 0.8947 NPC91573
High Similarity 0.8919 NPC167706
High Similarity 0.8919 NPC111234
High Similarity 0.8889 NPC318390
High Similarity 0.8875 NPC113978
High Similarity 0.8875 NPC134481
High Similarity 0.8875 NPC470558
High Similarity 0.8875 NPC82623
High Similarity 0.8861 NPC474531
High Similarity 0.8846 NPC472463
High Similarity 0.8846 NPC328714
High Similarity 0.8846 NPC30986
High Similarity 0.8846 NPC209430
High Similarity 0.8831 NPC470758
High Similarity 0.8831 NPC470711
High Similarity 0.8816 NPC230301
High Similarity 0.8816 NPC118508
High Similarity 0.8816 NPC22105
High Similarity 0.8816 NPC136188
High Similarity 0.8816 NPC322353
High Similarity 0.8816 NPC212879
High Similarity 0.8816 NPC240235
High Similarity 0.8816 NPC230704
High Similarity 0.8816 NPC288035
High Similarity 0.8816 NPC285893
High Similarity 0.8816 NPC134847
High Similarity 0.8816 NPC185536
High Similarity 0.8816 NPC178383
High Similarity 0.8816 NPC162742
High Similarity 0.8816 NPC121744
High Similarity 0.8816 NPC304309
High Similarity 0.8816 NPC28657
High Similarity 0.8816 NPC104387
High Similarity 0.8816 NPC70982
High Similarity 0.8816 NPC231256
High Similarity 0.88 NPC474140
High Similarity 0.8795 NPC67872
High Similarity 0.8784 NPC45296
High Similarity 0.878 NPC6391
High Similarity 0.878 NPC139724
High Similarity 0.878 NPC261266
High Similarity 0.8765 NPC209802
High Similarity 0.8765 NPC470077
High Similarity 0.8765 NPC205845
High Similarity 0.8765 NPC474493
High Similarity 0.875 NPC248886
High Similarity 0.875 NPC101462
High Similarity 0.875 NPC470614
High Similarity 0.875 NPC470049
High Similarity 0.875 NPC87489
High Similarity 0.875 NPC1272
High Similarity 0.875 NPC49964
High Similarity 0.8734 NPC209944
High Similarity 0.8734 NPC164840
High Similarity 0.8734 NPC241290
High Similarity 0.8734 NPC78545
High Similarity 0.8734 NPC71535
High Similarity 0.8718 NPC186191
High Similarity 0.8718 NPC87604
High Similarity 0.8718 NPC205455
High Similarity 0.8718 NPC474216
High Similarity 0.8718 NPC473943
High Similarity 0.8718 NPC42853
High Similarity 0.8718 NPC477817
High Similarity 0.8718 NPC477819
High Similarity 0.8718 NPC31828
High Similarity 0.8718 NPC300499
High Similarity 0.8718 NPC477522
High Similarity 0.8718 NPC472342
High Similarity 0.8701 NPC78067
High Similarity 0.8701 NPC470362
High Similarity 0.8701 NPC470749
High Similarity 0.8701 NPC93662
High Similarity 0.8701 NPC113733
High Similarity 0.8701 NPC278091
High Similarity 0.869 NPC105495
High Similarity 0.869 NPC109744
High Similarity 0.8684 NPC192638
High Similarity 0.8684 NPC196358
High Similarity 0.8684 NPC308440
High Similarity 0.8684 NPC62657
High Similarity 0.8684 NPC25511
High Similarity 0.8684 NPC100334
High Similarity 0.8684 NPC145552
High Similarity 0.8684 NPC472503
High Similarity 0.8684 NPC5046
High Similarity 0.8684 NPC49168
High Similarity 0.8684 NPC254509
High Similarity 0.8675 NPC474657
High Similarity 0.8675 NPC186145
High Similarity 0.8675 NPC470620
High Similarity 0.8642 NPC85095
High Similarity 0.8642 NPC216420
High Similarity 0.8642 NPC474634
High Similarity 0.8642 NPC232023
High Similarity 0.8642 NPC211135
High Similarity 0.8625 NPC264245
High Similarity 0.8625 NPC47761
High Similarity 0.8625 NPC470383
High Similarity 0.8625 NPC6707
High Similarity 0.8625 NPC70927
High Similarity 0.8608 NPC49599
High Similarity 0.8608 NPC84694
High Similarity 0.8608 NPC49627
High Similarity 0.8608 NPC81306
High Similarity 0.8608 NPC109546
High Similarity 0.8608 NPC291379
High Similarity 0.8608 NPC143182
High Similarity 0.8608 NPC28862
High Similarity 0.8608 NPC47982
High Similarity 0.859 NPC248830
High Similarity 0.859 NPC119355
High Similarity 0.859 NPC202540
High Similarity 0.859 NPC34177
High Similarity 0.859 NPC40394
High Similarity 0.859 NPC90979
High Similarity 0.859 NPC472805
High Similarity 0.859 NPC331618
High Similarity 0.859 NPC138502
High Similarity 0.859 NPC101475
High Similarity 0.859 NPC212241
High Similarity 0.859 NPC157996
High Similarity 0.859 NPC34019
High Similarity 0.859 NPC257191
High Similarity 0.8588 NPC473956
High Similarity 0.8588 NPC475751
High Similarity 0.8571 NPC133588
High Similarity 0.8571 NPC474668
High Similarity 0.8571 NPC291503
High Similarity 0.8571 NPC470542
High Similarity 0.8571 NPC103822
High Similarity 0.8571 NPC319090
High Similarity 0.8571 NPC193360
High Similarity 0.8571 NPC200243
High Similarity 0.8571 NPC328104
High Similarity 0.8571 NPC475664
High Similarity 0.8554 NPC474970
High Similarity 0.8554 NPC299068
High Similarity 0.8554 NPC125399
High Similarity 0.8554 NPC94462
High Similarity 0.8554 NPC71520
High Similarity 0.8554 NPC269058
High Similarity 0.8553 NPC195489
High Similarity 0.8553 NPC182717

Drug Structure

External Identifiers

TTD   DIB007322
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  476.39
ALogP  1.7686
MLogP  4.32
XLogP  6.089
HDA  4
HBD  4
Rotatable Bonds  16
TPSA  80.92
RO5 Violation  1