Drug Information

Drug ID:  NPD7319
Drug Name:  
Molecular Formula:  C29H42O10
Canonical SMILES:  O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
Standard InCHIKey:  HULMNSIAKWANQO-JQKSAQOKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7319

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 NPC471358
High Similarity 1.0 NPC17896
High Similarity 1.0 NPC251866
High Similarity 1.0 NPC6108
High Similarity 1.0 NPC86159
High Similarity 1.0 NPC10823
High Similarity 1.0 NPC469753
High Similarity 1.0 NPC219085
High Similarity 1.0 NPC469755
High Similarity 1.0 NPC471360
High Similarity 1.0 NPC70542
High Similarity 1.0 NPC89514
High Similarity 1.0 NPC180079
High Similarity 1.0 NPC471361
High Similarity 1.0 NPC284406
High Similarity 1.0 NPC469752
High Similarity 1.0 NPC471359
High Similarity 1.0 NPC197707
High Similarity 1.0 NPC471352
High Similarity 1.0 NPC469751
High Similarity 1.0 NPC9499
High Similarity 1.0 NPC469754
High Similarity 0.9831 NPC471356
High Similarity 0.9831 NPC179412
High Similarity 0.9831 NPC146456
High Similarity 0.9831 NPC117702
High Similarity 0.9831 NPC469757
High Similarity 0.9831 NPC471357
High Similarity 0.9752 NPC116075
High Similarity 0.9752 NPC247190
High Similarity 0.9752 NPC32793
High Similarity 0.9752 NPC146857
High Similarity 0.9752 NPC469749
High Similarity 0.9746 NPC469750
High Similarity 0.9746 NPC250556
High Similarity 0.9672 NPC329636
High Similarity 0.9593 NPC194716
High Similarity 0.9576 NPC27363
High Similarity 0.9516 NPC329675
High Similarity 0.9516 NPC59288
High Similarity 0.9508 NPC93416
High Similarity 0.9504 NPC276838
High Similarity 0.9504 NPC125077
High Similarity 0.9504 NPC329986
High Similarity 0.9504 NPC232785
High Similarity 0.9504 NPC140092
High Similarity 0.9504 NPC188234
High Similarity 0.9426 NPC253456
High Similarity 0.9426 NPC159338
High Similarity 0.9426 NPC16569
High Similarity 0.9421 NPC311534
High Similarity 0.935 NPC19124
High Similarity 0.935 NPC42670
High Similarity 0.9344 NPC91
High Similarity 0.9339 NPC329784
High Similarity 0.9339 NPC240070
High Similarity 0.9274 NPC477709
High Similarity 0.9274 NPC476221
High Similarity 0.9274 NPC225385
High Similarity 0.9274 NPC104585
High Similarity 0.9274 NPC157817
High Similarity 0.9274 NPC88668
High Similarity 0.9274 NPC298783
High Similarity 0.9206 NPC62172
High Similarity 0.9206 NPC289700
High Similarity 0.9127 NPC171619
High Similarity 0.912 NPC142756
High Similarity 0.9068 NPC244402
High Similarity 0.9068 NPC471353
High Similarity 0.9068 NPC158344
High Similarity 0.9068 NPC196429
High Similarity 0.9068 NPC309034
High Similarity 0.9068 NPC34390
High Similarity 0.9068 NPC474418
High Similarity 0.9068 NPC471355
High Similarity 0.9068 NPC77319
High Similarity 0.9068 NPC142066
High Similarity 0.9068 NPC87250
High Similarity 0.9068 NPC84987
High Similarity 0.9068 NPC471351
High Similarity 0.9068 NPC99728
High Similarity 0.9068 NPC27507
High Similarity 0.9068 NPC471354
High Similarity 0.9068 NPC157376
High Similarity 0.9068 NPC50305
High Similarity 0.9068 NPC473852
High Similarity 0.9068 NPC243196
High Similarity 0.9062 NPC75616
High Similarity 0.9 NPC470312
High Similarity 0.8992 NPC83287
High Similarity 0.8983 NPC193382
High Similarity 0.8983 NPC5311
High Similarity 0.8983 NPC199428
High Similarity 0.8983 NPC310341
High Similarity 0.8983 NPC72772
High Similarity 0.8983 NPC469794
High Similarity 0.8983 NPC99620
High Similarity 0.896 NPC173347
High Similarity 0.8908 NPC152615
High Similarity 0.8908 NPC93883
High Similarity 0.8898 NPC84949
High Similarity 0.8898 NPC69576
High Similarity 0.8898 NPC471633
High Similarity 0.8898 NPC31354
High Similarity 0.8843 NPC475556
High Similarity 0.8843 NPC475136
High Similarity 0.8843 NPC475629
High Similarity 0.8843 NPC474466
High Similarity 0.877 NPC173555
High Similarity 0.877 NPC314535
High Similarity 0.876 NPC29639
High Similarity 0.876 NPC32177
High Similarity 0.876 NPC30483
High Similarity 0.876 NPC469756
High Similarity 0.876 NPC44899
High Similarity 0.876 NPC329905
High Similarity 0.876 NPC304260
High Similarity 0.876 NPC292467
High Similarity 0.876 NPC5883
High Similarity 0.876 NPC55532
High Similarity 0.876 NPC236973
High Similarity 0.876 NPC470897
High Similarity 0.875 NPC474483
High Similarity 0.875 NPC290693
High Similarity 0.875 NPC203862
High Similarity 0.874 NPC155529
High Similarity 0.873 NPC231529
High Similarity 0.8699 NPC264336
High Similarity 0.8689 NPC472004
High Similarity 0.8689 NPC281840
High Similarity 0.8689 NPC72260
High Similarity 0.8667 NPC196931
High Similarity 0.864 NPC47113
High Similarity 0.864 NPC174367
High Similarity 0.8629 NPC117445
High Similarity 0.8629 NPC208193
High Similarity 0.8629 NPC308262
High Similarity 0.8618 NPC475590
High Similarity 0.8618 NPC474908
High Similarity 0.8618 NPC475219
High Similarity 0.8618 NPC120390
High Similarity 0.8618 NPC475419
High Similarity 0.8618 NPC40749
High Similarity 0.8618 NPC231518
High Similarity 0.8605 NPC248703
High Similarity 0.8594 NPC471855
High Similarity 0.8583 NPC477580
High Similarity 0.8571 NPC287423
High Similarity 0.8571 NPC42399
High Similarity 0.8571 NPC298841
High Similarity 0.856 NPC318135
High Similarity 0.8548 NPC193893
High Similarity 0.8548 NPC474423
High Similarity 0.8548 NPC28532
High Similarity 0.8548 NPC74259
High Similarity 0.8548 NPC115349
High Similarity 0.8538 NPC158350
High Similarity 0.8537 NPC476127
High Similarity 0.8537 NPC476150
High Similarity 0.8525 NPC239293
High Similarity 0.8525 NPC218093
High Similarity 0.8512 NPC471816
High Similarity 0.8512 NPC138372
High Similarity 0.8512 NPC106228
High Similarity 0.8504 NPC473620
High Similarity 0.8504 NPC245094
High Similarity 0.85 NPC102619
Intermediate Similarity 0.848 NPC41129
Intermediate Similarity 0.848 NPC55602
Intermediate Similarity 0.8475 NPC475030
Intermediate Similarity 0.8475 NPC476759
Intermediate Similarity 0.8473 NPC127656
Intermediate Similarity 0.8455 NPC19028
Intermediate Similarity 0.8455 NPC477071
Intermediate Similarity 0.8455 NPC291820
Intermediate Similarity 0.8455 NPC81222
Intermediate Similarity 0.8455 NPC9674
Intermediate Similarity 0.8438 NPC471407
Intermediate Similarity 0.8438 NPC476966
Intermediate Similarity 0.843 NPC178289
Intermediate Similarity 0.843 NPC472274
Intermediate Similarity 0.8403 NPC476766
Intermediate Similarity 0.84 NPC269642
Intermediate Similarity 0.8387 NPC107607
Intermediate Similarity 0.8374 NPC45475
Intermediate Similarity 0.8359 NPC114306
Intermediate Similarity 0.8359 NPC477490
Intermediate Similarity 0.8347 NPC260665
Intermediate Similarity 0.8346 NPC79250
Intermediate Similarity 0.8346 NPC290746
Intermediate Similarity 0.8333 NPC272242
Intermediate Similarity 0.8333 NPC472768
Intermediate Similarity 0.8333 NPC473979
Intermediate Similarity 0.8333 NPC471251
Intermediate Similarity 0.8321 NPC471234
Intermediate Similarity 0.832 NPC170084
Intermediate Similarity 0.832 NPC202051
Intermediate Similarity 0.832 NPC476204
Intermediate Similarity 0.8319 NPC471250
Intermediate Similarity 0.8308 NPC477195

Drug Structure

External Identifiers

TTD   DNAP001630
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   441852
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  550.28
ALogP  -2.5529
MLogP  3.55
XLogP  1.141
HDA  10
HBD  5
Rotatable Bonds  11
TPSA  162.98
RO5 Violation  0