Drug Information

Drug ID:  NPD7516
Drug Name:  Cymarin
Molecular Formula:  C30H46O9
Canonical SMILES:  CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)OC)O[C@@H]([C@H]1O)C
Standard InCHI:  InChI=1S/C30H46O9/c1-17-26(32)23(35-3)14-25(38-17)39-19-5-12-30(36-4)22-6-9-27(2)20(18-13-24(31)37-16-18)8-11-29(27,34)21(22)7-10-28(30,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21-,22+,23+,25+,26-,27-,28+,29+,30+/m1/s1
Standard InCHIKey:  UWRLEUQPRUZEBA-NECIELHISA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7516

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 0.9908 NPC83287
High Similarity 0.9817 NPC471353
High Similarity 0.9817 NPC471354
High Similarity 0.9817 NPC244402
High Similarity 0.9817 NPC142066
High Similarity 0.9817 NPC27507
High Similarity 0.9817 NPC474418
High Similarity 0.9817 NPC309034
High Similarity 0.9817 NPC157376
High Similarity 0.9817 NPC473852
High Similarity 0.9817 NPC87250
High Similarity 0.9817 NPC471351
High Similarity 0.9817 NPC50305
High Similarity 0.9817 NPC243196
High Similarity 0.9817 NPC34390
High Similarity 0.9817 NPC152615
High Similarity 0.9817 NPC196429
High Similarity 0.9817 NPC77319
High Similarity 0.9817 NPC158344
High Similarity 0.9817 NPC471355
High Similarity 0.9817 NPC99728
High Similarity 0.9817 NPC84987
High Similarity 0.973 NPC474466
High Similarity 0.973 NPC475136
High Similarity 0.9725 NPC99620
High Similarity 0.9725 NPC5311
High Similarity 0.9725 NPC310341
High Similarity 0.9725 NPC193382
High Similarity 0.9725 NPC199428
High Similarity 0.964 NPC329905
High Similarity 0.9636 NPC93883
High Similarity 0.9633 NPC69576
High Similarity 0.9633 NPC471633
High Similarity 0.9633 NPC84949
High Similarity 0.9633 NPC31354
High Similarity 0.9558 NPC264336
High Similarity 0.9554 NPC475556
High Similarity 0.9554 NPC475629
High Similarity 0.9469 NPC314535
High Similarity 0.9469 NPC173555
High Similarity 0.9464 NPC304260
High Similarity 0.9464 NPC470897
High Similarity 0.9464 NPC292467
High Similarity 0.9464 NPC44899
High Similarity 0.9464 NPC55532
High Similarity 0.9464 NPC30483
High Similarity 0.9464 NPC236973
High Similarity 0.9464 NPC469756
High Similarity 0.9464 NPC29639
High Similarity 0.9464 NPC5883
High Similarity 0.9464 NPC32177
High Similarity 0.9459 NPC203862
High Similarity 0.9459 NPC290693
High Similarity 0.9381 NPC72260
High Similarity 0.9304 NPC208193
High Similarity 0.9304 NPC117445
High Similarity 0.9304 NPC308262
High Similarity 0.9298 NPC231518
High Similarity 0.9298 NPC475590
High Similarity 0.9298 NPC475419
High Similarity 0.9298 NPC120390
High Similarity 0.9298 NPC474908
High Similarity 0.9298 NPC40749
High Similarity 0.9298 NPC475219
High Similarity 0.9217 NPC115349
High Similarity 0.9217 NPC74259
High Similarity 0.9217 NPC193893
High Similarity 0.9217 NPC474423
High Similarity 0.9204 NPC218093
High Similarity 0.9174 NPC475030
High Similarity 0.9138 NPC27363
High Similarity 0.9123 NPC291820
High Similarity 0.9123 NPC81222
High Similarity 0.9068 NPC471356
High Similarity 0.9068 NPC471357
High Similarity 0.9068 NPC179412
High Similarity 0.9068 NPC117702
High Similarity 0.9068 NPC146456
High Similarity 0.9068 NPC469757
High Similarity 0.9043 NPC107607
High Similarity 0.9 NPC473570
High Similarity 0.8983 NPC469750
High Similarity 0.8983 NPC250556
High Similarity 0.8957 NPC268326
High Similarity 0.8957 NPC153085
High Similarity 0.8926 NPC93416
High Similarity 0.8917 NPC251866
High Similarity 0.8917 NPC86159
High Similarity 0.8917 NPC471352
High Similarity 0.8917 NPC70542
High Similarity 0.8917 NPC469753
High Similarity 0.8917 NPC469754
High Similarity 0.8917 NPC219085
High Similarity 0.8917 NPC10823
High Similarity 0.8917 NPC197707
High Similarity 0.8917 NPC17896
High Similarity 0.8917 NPC6108
High Similarity 0.8917 NPC469755
High Similarity 0.8917 NPC9499
High Similarity 0.8917 NPC471358
High Similarity 0.8917 NPC89514
High Similarity 0.8917 NPC469752
High Similarity 0.8917 NPC469751
High Similarity 0.8917 NPC471361
High Similarity 0.8917 NPC471360
High Similarity 0.8917 NPC180079
High Similarity 0.8917 NPC471359
High Similarity 0.8917 NPC284406
High Similarity 0.8908 NPC240070
High Similarity 0.8908 NPC329784
High Similarity 0.8899 NPC51719
High Similarity 0.8879 NPC470312
High Similarity 0.8843 NPC16569
High Similarity 0.8843 NPC159338
High Similarity 0.8843 NPC253456
High Similarity 0.8818 NPC471205
High Similarity 0.8818 NPC122816
High Similarity 0.877 NPC19124
High Similarity 0.877 NPC42670
High Similarity 0.876 NPC329986
High Similarity 0.876 NPC140092
High Similarity 0.876 NPC232785
High Similarity 0.876 NPC125077
High Similarity 0.876 NPC276838
High Similarity 0.876 NPC188234
High Similarity 0.876 NPC91
High Similarity 0.875 NPC177047
High Similarity 0.8739 NPC473517
High Similarity 0.8729 NPC471082
High Similarity 0.8729 NPC196130
High Similarity 0.8727 NPC473199
High Similarity 0.8727 NPC186668
High Similarity 0.8718 NPC257610
High Similarity 0.8718 NPC135369
High Similarity 0.8716 NPC160583
High Similarity 0.8716 NPC281378
High Similarity 0.8716 NPC187302
High Similarity 0.8716 NPC196471
High Similarity 0.8716 NPC97487
High Similarity 0.8716 NPC10232
High Similarity 0.8716 NPC472821
High Similarity 0.8716 NPC189588
High Similarity 0.8699 NPC469749
High Similarity 0.8699 NPC476221
High Similarity 0.8699 NPC247190
High Similarity 0.8699 NPC146857
High Similarity 0.8699 NPC298783
High Similarity 0.8699 NPC116075
High Similarity 0.8699 NPC157817
High Similarity 0.8699 NPC225385
High Similarity 0.8699 NPC104585
High Similarity 0.8699 NPC32793
High Similarity 0.8699 NPC477709
High Similarity 0.8696 NPC207637
High Similarity 0.8684 NPC144068
High Similarity 0.8678 NPC311534
High Similarity 0.8661 NPC43976
High Similarity 0.8661 NPC206618
High Similarity 0.8661 NPC154085
High Similarity 0.8661 NPC125361
High Similarity 0.8661 NPC296761
High Similarity 0.8661 NPC51925
High Similarity 0.8649 NPC472820
High Similarity 0.8644 NPC233500
High Similarity 0.864 NPC59288
High Similarity 0.8629 NPC329636
High Similarity 0.8596 NPC216595
High Similarity 0.8596 NPC473567
High Similarity 0.8596 NPC475354
High Similarity 0.8584 NPC170974
High Similarity 0.8584 NPC191439
High Similarity 0.8584 NPC103627
High Similarity 0.8571 NPC38217
High Similarity 0.8571 NPC472988
High Similarity 0.8571 NPC38948
High Similarity 0.856 NPC194716
High Similarity 0.8559 NPC220217
High Similarity 0.8559 NPC472818
High Similarity 0.8559 NPC119855
High Similarity 0.8548 NPC142756
High Similarity 0.8547 NPC475403
High Similarity 0.8547 NPC160888
High Similarity 0.8532 NPC11974
High Similarity 0.8532 NPC295110
High Similarity 0.8532 NPC247701
High Similarity 0.8532 NPC25177
High Similarity 0.8532 NPC268829
High Similarity 0.8532 NPC222875
High Similarity 0.8509 NPC65167
High Similarity 0.8509 NPC114188
Intermediate Similarity 0.8496 NPC28844
Intermediate Similarity 0.8496 NPC257853
Intermediate Similarity 0.8496 NPC472901
Intermediate Similarity 0.8496 NPC473318
Intermediate Similarity 0.8496 NPC473328
Intermediate Similarity 0.8492 NPC329675
Intermediate Similarity 0.8482 NPC470170
Intermediate Similarity 0.8482 NPC234160
Intermediate Similarity 0.8482 NPC470169
Intermediate Similarity 0.8475 NPC219656

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  550.31
ALogP  -1.7748
MLogP  3.77
XLogP  1.431
HDA  9
HBD  3
Rotatable Bonds  12
TPSA  123.91
RO5 Violation  0