Drug Information

Drug ID:  NPD8133
Drug Name:  
Molecular Formula:  C38H60O18
Canonical SMILES:  OC[C@H]1OC(O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18+,19+,20?,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31?,32?,33?,35+,36+,37+,38-/m0/s1
Standard InCHIKey:  UEDUENGHJMELGK-NWBQOZHJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8133

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 0.9252 NPC1876
High Similarity 0.9252 NPC91838
High Similarity 0.9252 NPC240734
High Similarity 0.9252 NPC204392
High Similarity 0.9252 NPC275668
High Similarity 0.9238 NPC287269
High Similarity 0.9174 NPC469821
High Similarity 0.9091 NPC469820
High Similarity 0.9091 NPC469823
High Similarity 0.9083 NPC146563
High Similarity 0.9065 NPC473844
High Similarity 0.9065 NPC51947
High Similarity 0.9009 NPC156651
High Similarity 0.9 NPC54395
High Similarity 0.8972 NPC88744
High Similarity 0.8938 NPC108072
High Similarity 0.8929 NPC469822
High Similarity 0.8919 NPC137414
High Similarity 0.8899 NPC11035
High Similarity 0.8889 NPC91583
High Similarity 0.8889 NPC240125
High Similarity 0.8857 NPC94919
High Similarity 0.8818 NPC470543
High Similarity 0.8761 NPC471548
High Similarity 0.875 NPC472718
High Similarity 0.8739 NPC102619
High Similarity 0.8727 NPC272242
High Similarity 0.8727 NPC274833
High Similarity 0.8673 NPC473405
High Similarity 0.8649 NPC257468
High Similarity 0.8649 NPC101744
High Similarity 0.8649 NPC473373
High Similarity 0.8649 NPC475504
High Similarity 0.8649 NPC109079
High Similarity 0.8649 NPC102439
High Similarity 0.8649 NPC292677
High Similarity 0.8649 NPC276093
High Similarity 0.8649 NPC471383
High Similarity 0.8649 NPC139044
High Similarity 0.8649 NPC10320
High Similarity 0.8649 NPC207845
High Similarity 0.8649 NPC324875
High Similarity 0.8649 NPC475516
High Similarity 0.8649 NPC472719
High Similarity 0.8649 NPC79718
High Similarity 0.8649 NPC104071
High Similarity 0.8649 NPC104400
High Similarity 0.8649 NPC243572
High Similarity 0.8649 NPC469946
High Similarity 0.8644 NPC329784
High Similarity 0.8644 NPC240070
High Similarity 0.8636 NPC106760
High Similarity 0.8624 NPC125324
High Similarity 0.8624 NPC49032
High Similarity 0.8624 NPC51172
High Similarity 0.8624 NPC224414
High Similarity 0.8596 NPC475899
High Similarity 0.8584 NPC160415
High Similarity 0.8584 NPC58448
High Similarity 0.8571 NPC114304
High Similarity 0.8571 NPC192600
High Similarity 0.8571 NPC166422
High Similarity 0.8571 NPC174720
High Similarity 0.8571 NPC219180
High Similarity 0.8571 NPC475287
High Similarity 0.8571 NPC323341
High Similarity 0.8571 NPC73318
High Similarity 0.8571 NPC150400
High Similarity 0.8571 NPC155410
High Similarity 0.8571 NPC124296
High Similarity 0.8571 NPC477074
High Similarity 0.8571 NPC473343
High Similarity 0.8571 NPC473826
High Similarity 0.8571 NPC241909
High Similarity 0.8571 NPC295823
High Similarity 0.8571 NPC163183
High Similarity 0.8571 NPC133818
High Similarity 0.8571 NPC251263
High Similarity 0.8571 NPC46665
High Similarity 0.8571 NPC309714
High Similarity 0.8571 NPC114287
High Similarity 0.8571 NPC475467
High Similarity 0.8571 NPC134835
High Similarity 0.8571 NPC258885
High Similarity 0.8571 NPC96641
High Similarity 0.8571 NPC151543
High Similarity 0.8559 NPC164419
High Similarity 0.8559 NPC65167
High Similarity 0.8545 NPC8431
High Similarity 0.8545 NPC151134
High Similarity 0.8534 NPC120390
High Similarity 0.8534 NPC470478
High Similarity 0.8534 NPC475590
High Similarity 0.8534 NPC475419
High Similarity 0.8534 NPC474908
High Similarity 0.8532 NPC54619
High Similarity 0.8522 NPC477464
High Similarity 0.8519 NPC476360
High Similarity 0.8519 NPC476361
High Similarity 0.8509 NPC68175
High Similarity 0.8509 NPC471547
High Similarity 0.85 NPC125077
High Similarity 0.85 NPC329986
High Similarity 0.85 NPC276838
High Similarity 0.85 NPC140092
High Similarity 0.85 NPC188234
High Similarity 0.85 NPC232785
Intermediate Similarity 0.8496 NPC475160
Intermediate Similarity 0.8496 NPC473714
Intermediate Similarity 0.8496 NPC475140
Intermediate Similarity 0.8496 NPC471550
Intermediate Similarity 0.8496 NPC261506
Intermediate Similarity 0.8496 NPC250247
Intermediate Similarity 0.8496 NPC469782
Intermediate Similarity 0.8496 NPC76972
Intermediate Similarity 0.8496 NPC119592
Intermediate Similarity 0.8496 NPC204414
Intermediate Similarity 0.8496 NPC4328
Intermediate Similarity 0.8496 NPC293330
Intermediate Similarity 0.8496 NPC54636
Intermediate Similarity 0.8496 NPC43550
Intermediate Similarity 0.8496 NPC161717
Intermediate Similarity 0.8496 NPC100639
Intermediate Similarity 0.8496 NPC309907
Intermediate Similarity 0.8496 NPC475486
Intermediate Similarity 0.8496 NPC473882
Intermediate Similarity 0.8496 NPC164389
Intermediate Similarity 0.8496 NPC79643
Intermediate Similarity 0.8496 NPC41061
Intermediate Similarity 0.8496 NPC298034
Intermediate Similarity 0.8496 NPC67857
Intermediate Similarity 0.8496 NPC476068
Intermediate Similarity 0.8496 NPC236638
Intermediate Similarity 0.8496 NPC70809
Intermediate Similarity 0.8496 NPC60557
Intermediate Similarity 0.8496 NPC123199
Intermediate Similarity 0.8496 NPC471385
Intermediate Similarity 0.8496 NPC294453
Intermediate Similarity 0.8496 NPC202828
Intermediate Similarity 0.8496 NPC305981
Intermediate Similarity 0.8496 NPC57484
Intermediate Similarity 0.8496 NPC224381
Intermediate Similarity 0.8496 NPC65105
Intermediate Similarity 0.8496 NPC71065
Intermediate Similarity 0.8496 NPC227551
Intermediate Similarity 0.8482 NPC233003
Intermediate Similarity 0.8482 NPC139894
Intermediate Similarity 0.8482 NPC473383
Intermediate Similarity 0.8468 NPC474589
Intermediate Similarity 0.8468 NPC470867
Intermediate Similarity 0.8468 NPC270667
Intermediate Similarity 0.8468 NPC174679
Intermediate Similarity 0.8468 NPC127056
Intermediate Similarity 0.8468 NPC164194
Intermediate Similarity 0.8468 NPC136877
Intermediate Similarity 0.8468 NPC56713
Intermediate Similarity 0.8468 NPC29069
Intermediate Similarity 0.8468 NPC279554
Intermediate Similarity 0.8468 NPC59804
Intermediate Similarity 0.8468 NPC269095
Intermediate Similarity 0.8468 NPC475296
Intermediate Similarity 0.8468 NPC90856
Intermediate Similarity 0.8468 NPC78046
Intermediate Similarity 0.8462 NPC74259
Intermediate Similarity 0.8462 NPC156789
Intermediate Similarity 0.8462 NPC474423
Intermediate Similarity 0.8455 NPC194716
Intermediate Similarity 0.8455 NPC38217
Intermediate Similarity 0.8455 NPC472988
Intermediate Similarity 0.8448 NPC268184
Intermediate Similarity 0.8448 NPC142151
Intermediate Similarity 0.8448 NPC470312
Intermediate Similarity 0.8448 NPC153673
Intermediate Similarity 0.8448 NPC473645
Intermediate Similarity 0.8448 NPC476150
Intermediate Similarity 0.8448 NPC144644
Intermediate Similarity 0.8448 NPC281840
Intermediate Similarity 0.8448 NPC37860
Intermediate Similarity 0.8448 NPC135369
Intermediate Similarity 0.8448 NPC72260
Intermediate Similarity 0.8448 NPC476127
Intermediate Similarity 0.8448 NPC110385
Intermediate Similarity 0.8448 NPC267694
Intermediate Similarity 0.8443 NPC477709
Intermediate Similarity 0.8443 NPC476221
Intermediate Similarity 0.8435 NPC232237
Intermediate Similarity 0.8435 NPC36831
Intermediate Similarity 0.8435 NPC105800
Intermediate Similarity 0.8421 NPC471384
Intermediate Similarity 0.8421 NPC279638
Intermediate Similarity 0.8421 NPC288205
Intermediate Similarity 0.8421 NPC161674
Intermediate Similarity 0.8421 NPC51465
Intermediate Similarity 0.8421 NPC75287
Intermediate Similarity 0.8421 NPC305267
Intermediate Similarity 0.8421 NPC476992
Intermediate Similarity 0.8421 NPC37134
Intermediate Similarity 0.8421 NPC26626
Intermediate Similarity 0.8421 NPC291903
Intermediate Similarity 0.8417 NPC45606

Drug Structure

External Identifiers

TTD   DNAP001597
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   53487858
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  804.38
ALogP  -4.5151
MLogP  3.66
XLogP  0.043
HDA  18
HBD  11
Rotatable Bonds  23
TPSA  294.98
RO5 Violation  2