Drug Information

Drug ID:  NPD8276
Drug Name:  Erythromycin Estolate
Molecular Formula:  C40H71NO14
Canonical SMILES:  CCC(=O)O[C@H]1[C@@H](O[C@@H](C[C@@H]1N(C)C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O
Standard InCHI:  InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1
Standard InCHIKey:  TYQXKHPOXXXCTP-CSLYCKPJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8276

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 0.9895 NPC227622
High Similarity 0.93 NPC137453
Intermediate Similarity 0.8174 NPC313342
Intermediate Similarity 0.8174 NPC313333
Intermediate Similarity 0.8174 NPC314512
Intermediate Similarity 0.8174 NPC314451
Intermediate Similarity 0.8034 NPC314282
Intermediate Similarity 0.7931 NPC314629
Intermediate Similarity 0.7917 NPC316401
Intermediate Similarity 0.7899 NPC316205
Intermediate Similarity 0.7899 NPC315387
Intermediate Similarity 0.7876 NPC6531
Intermediate Similarity 0.7838 NPC261750
Intermediate Similarity 0.7838 NPC1111
Intermediate Similarity 0.7788 NPC30196
Intermediate Similarity 0.7679 NPC60432
Intermediate Similarity 0.7627 NPC318445
Intermediate Similarity 0.7627 NPC316133
Intermediate Similarity 0.75 NPC470283
Intermediate Similarity 0.7474 NPC474003
Intermediate Similarity 0.7426 NPC314364
Intermediate Similarity 0.7184 NPC470284
Intermediate Similarity 0.7157 NPC470657
Intermediate Similarity 0.7155 NPC28224
Intermediate Similarity 0.7143 NPC314268
Intermediate Similarity 0.7143 NPC67917
Intermediate Similarity 0.7143 NPC313802
Intermediate Similarity 0.7143 NPC477515
Intermediate Similarity 0.7129 NPC125253
Intermediate Similarity 0.7129 NPC253975
Intermediate Similarity 0.7129 NPC192025
Intermediate Similarity 0.7087 NPC51662
Intermediate Similarity 0.7087 NPC470282
Intermediate Similarity 0.7087 NPC31349
Intermediate Similarity 0.7071 NPC471420
Intermediate Similarity 0.7059 NPC83839
Intermediate Similarity 0.7 NPC475270
Intermediate Similarity 0.7 NPC475667
Intermediate Similarity 0.7 NPC269318
Intermediate Similarity 0.7 NPC186992
Intermediate Similarity 0.7 NPC297768
Intermediate Similarity 0.7 NPC476087
Intermediate Similarity 0.7 NPC475327
Intermediate Similarity 0.7 NPC238056
Intermediate Similarity 0.7 NPC173328
Intermediate Similarity 0.7 NPC477347
Remote Similarity 0.6981 NPC208537
Remote Similarity 0.6981 NPC270005
Remote Similarity 0.6961 NPC476523
Remote Similarity 0.6953 NPC120420
Remote Similarity 0.6937 NPC42320
Remote Similarity 0.6937 NPC188453
Remote Similarity 0.6931 NPC47135
Remote Similarity 0.6911 NPC315783
Remote Similarity 0.6899 NPC99864
Remote Similarity 0.6869 NPC150557
Remote Similarity 0.6863 NPC472352
Remote Similarity 0.6863 NPC477332
Remote Similarity 0.6863 NPC60849
Remote Similarity 0.68 NPC158302
Remote Similarity 0.68 NPC85759
Remote Similarity 0.68 NPC146992
Remote Similarity 0.68 NPC477344
Remote Similarity 0.68 NPC477346
Remote Similarity 0.68 NPC22742
Remote Similarity 0.68 NPC294748
Remote Similarity 0.6765 NPC248415
Remote Similarity 0.6759 NPC469998
Remote Similarity 0.6757 NPC474952
Remote Similarity 0.6752 NPC470622
Remote Similarity 0.6737 NPC285003
Remote Similarity 0.6737 NPC211428
Remote Similarity 0.6737 NPC241265
Remote Similarity 0.6701 NPC206823
Remote Similarity 0.6701 NPC308096
Remote Similarity 0.6701 NPC291228
Remote Similarity 0.6699 NPC320936
Remote Similarity 0.6696 NPC471844
Remote Similarity 0.6694 NPC39485
Remote Similarity 0.6694 NPC221196
Remote Similarity 0.6667 NPC119583
Remote Similarity 0.6667 NPC184915
Remote Similarity 0.6667 NPC115013
Remote Similarity 0.6667 NPC123204
Remote Similarity 0.6667 NPC472204
Remote Similarity 0.6667 NPC27289
Remote Similarity 0.6667 NPC472203
Remote Similarity 0.6667 NPC477728
Remote Similarity 0.6667 NPC183888
Remote Similarity 0.6667 NPC477317
Remote Similarity 0.6667 NPC472200
Remote Similarity 0.6667 NPC472202
Remote Similarity 0.6667 NPC307400
Remote Similarity 0.6667 NPC477318
Remote Similarity 0.6667 NPC126685
Remote Similarity 0.6667 NPC89843
Remote Similarity 0.6667 NPC472205
Remote Similarity 0.6667 NPC169345
Remote Similarity 0.6667 NPC259294
Remote Similarity 0.6667 NPC477331
Remote Similarity 0.6667 NPC477319
Remote Similarity 0.6667 NPC290012
Remote Similarity 0.6667 NPC472201
Remote Similarity 0.6667 NPC44782
Remote Similarity 0.6667 NPC143421
Remote Similarity 0.6667 NPC224953
Remote Similarity 0.6635 NPC473791
Remote Similarity 0.6632 NPC50228
Remote Similarity 0.6632 NPC97736
Remote Similarity 0.66 NPC476782
Remote Similarity 0.66 NPC216883
Remote Similarity 0.66 NPC476781
Remote Similarity 0.66 NPC476783
Remote Similarity 0.6598 NPC184550
Remote Similarity 0.6598 NPC185419
Remote Similarity 0.6591 NPC145899
Remote Similarity 0.6581 NPC469826
Remote Similarity 0.6579 NPC313569
Remote Similarity 0.6579 NPC80640
Remote Similarity 0.6577 NPC160066
Remote Similarity 0.6571 NPC51267
Remote Similarity 0.6569 NPC267592
Remote Similarity 0.6555 NPC469824
Remote Similarity 0.6549 NPC469871
Remote Similarity 0.6549 NPC469870
Remote Similarity 0.6542 NPC470009
Remote Similarity 0.6532 NPC305261
Remote Similarity 0.6531 NPC163812
Remote Similarity 0.6531 NPC169085
Remote Similarity 0.6531 NPC39266
Remote Similarity 0.6531 NPC9763
Remote Similarity 0.6531 NPC225748
Remote Similarity 0.6526 NPC286842
Remote Similarity 0.6526 NPC477760
Remote Similarity 0.6526 NPC477759
Remote Similarity 0.6526 NPC206601
Remote Similarity 0.6526 NPC477758
Remote Similarity 0.6526 NPC477754
Remote Similarity 0.6526 NPC477761
Remote Similarity 0.6525 NPC87393
Remote Similarity 0.6515 NPC75318
Remote Similarity 0.65 NPC157571
Remote Similarity 0.65 NPC477350
Remote Similarity 0.6496 NPC203974
Remote Similarity 0.6493 NPC200788
Remote Similarity 0.6493 NPC243680
Remote Similarity 0.6476 NPC115995
Remote Similarity 0.6471 NPC66513
Remote Similarity 0.6466 NPC267637
Remote Similarity 0.6466 NPC470167
Remote Similarity 0.6441 NPC207693
Remote Similarity 0.6439 NPC76999
Remote Similarity 0.6439 NPC477072
Remote Similarity 0.6435 NPC470172
Remote Similarity 0.6435 NPC471254
Remote Similarity 0.6421 NPC477752
Remote Similarity 0.6421 NPC477751
Remote Similarity 0.6421 NPC477756
Remote Similarity 0.6421 NPC477764
Remote Similarity 0.6417 NPC246399
Remote Similarity 0.6417 NPC34977
Remote Similarity 0.641 NPC273189
Remote Similarity 0.641 NPC184805
Remote Similarity 0.6404 NPC80417
Remote Similarity 0.6397 NPC82931
Remote Similarity 0.6397 NPC172365
Remote Similarity 0.6397 NPC210729
Remote Similarity 0.6389 NPC292345
Remote Similarity 0.6387 NPC315836
Remote Similarity 0.6387 NPC469825
Remote Similarity 0.6387 NPC22709
Remote Similarity 0.6387 NPC313668
Remote Similarity 0.6387 NPC236753
Remote Similarity 0.6387 NPC228190
Remote Similarity 0.6379 NPC473406
Remote Similarity 0.6379 NPC471253
Remote Similarity 0.6379 NPC34562
Remote Similarity 0.6377 NPC475892
Remote Similarity 0.6373 NPC473984
Remote Similarity 0.6373 NPC477323
Remote Similarity 0.6373 NPC146380
Remote Similarity 0.6373 NPC477325
Remote Similarity 0.6373 NPC475425
Remote Similarity 0.6373 NPC477328
Remote Similarity 0.6373 NPC477329
Remote Similarity 0.6373 NPC281563
Remote Similarity 0.6373 NPC477330
Remote Similarity 0.6373 NPC109887
Remote Similarity 0.6373 NPC477326
Remote Similarity 0.6373 NPC475616
Remote Similarity 0.6373 NPC477320
Remote Similarity 0.6373 NPC113745
Remote Similarity 0.6372 NPC472273
Remote Similarity 0.6372 NPC74466
Remote Similarity 0.6364 NPC73829
Remote Similarity 0.6364 NPC477489
Remote Similarity 0.6364 NPC119794
Remote Similarity 0.6356 NPC126753
Remote Similarity 0.6356 NPC471430
Remote Similarity 0.6355 NPC306838

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  789.49
ALogP  -2.0068
MLogP  4.21
XLogP  2.134
HDA  15
HBD  4
Rotatable Bonds  28
TPSA  199.98
RO5 Violation  1