Drug Information

Drug ID:  NPD3818
Drug Name:  A-76202M
Molecular Formula:  C20H18O9
Canonical SMILES:  OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1O)occ(c2=O)c1ccc(cc1)O
Standard InCHI:  InChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-6-5-11-15(23)12(8-27-19(11)17(13)25)9-1-3-10(22)4-2-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1
Standard InCHIKey:  BNGGDPFYEKDHDI-BIJSTVTOSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3818

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 0.975 NPC212748
High Similarity 0.9747 NPC165720
High Similarity 0.9689 NPC235575
High Similarity 0.9686 NPC254306
High Similarity 0.9684 NPC88043
High Similarity 0.9627 NPC72249
High Similarity 0.9625 NPC229729
High Similarity 0.9625 NPC45400
High Similarity 0.9571 NPC472607
High Similarity 0.9568 NPC205076
High Similarity 0.9568 NPC307518
High Similarity 0.9568 NPC48773
High Similarity 0.9565 NPC229687
High Similarity 0.9563 NPC255615
High Similarity 0.9563 NPC67037
High Similarity 0.956 NPC270335
High Similarity 0.956 NPC191306
High Similarity 0.956 NPC168822
High Similarity 0.9506 NPC34287
High Similarity 0.9506 NPC471416
High Similarity 0.9506 NPC231194
High Similarity 0.9506 NPC105511
High Similarity 0.9506 NPC51326
High Similarity 0.9506 NPC224462
High Similarity 0.9503 NPC58716
High Similarity 0.9503 NPC149244
High Similarity 0.9503 NPC48640
High Similarity 0.9503 NPC116745
High Similarity 0.9503 NPC146792
High Similarity 0.9503 NPC45618
High Similarity 0.95 NPC34531
High Similarity 0.95 NPC311830
High Similarity 0.95 NPC22832
High Similarity 0.9497 NPC189142
High Similarity 0.9497 NPC77660
High Similarity 0.9497 NPC127782
High Similarity 0.9497 NPC300537
High Similarity 0.9448 NPC261254
High Similarity 0.9444 NPC226294
High Similarity 0.9444 NPC112755
High Similarity 0.9444 NPC471457
High Similarity 0.9444 NPC45638
High Similarity 0.9444 NPC476771
High Similarity 0.9444 NPC186807
High Similarity 0.9444 NPC475942
High Similarity 0.9444 NPC105025
High Similarity 0.9444 NPC58053
High Similarity 0.9444 NPC469931
High Similarity 0.9444 NPC170675
High Similarity 0.9444 NPC201292
High Similarity 0.9444 NPC93337
High Similarity 0.9441 NPC21100
High Similarity 0.9441 NPC197285
High Similarity 0.9441 NPC236934
High Similarity 0.9441 NPC5778
High Similarity 0.9437 NPC29830
High Similarity 0.9437 NPC470178
High Similarity 0.9437 NPC309025
High Similarity 0.9437 NPC243930
High Similarity 0.9437 NPC19709
High Similarity 0.9437 NPC284960
High Similarity 0.9437 NPC222936
High Similarity 0.9437 NPC88023
High Similarity 0.9394 NPC257714
High Similarity 0.9394 NPC296018
High Similarity 0.9394 NPC154741
High Similarity 0.9387 NPC204937
High Similarity 0.9387 NPC22195
High Similarity 0.9387 NPC245014
High Similarity 0.9387 NPC84265
High Similarity 0.9387 NPC206123
High Similarity 0.9387 NPC282987
High Similarity 0.9387 NPC183357
High Similarity 0.9387 NPC149011
High Similarity 0.9387 NPC21190
High Similarity 0.9387 NPC44558
High Similarity 0.9387 NPC474434
High Similarity 0.9383 NPC42892
High Similarity 0.9383 NPC135345
High Similarity 0.9379 NPC277205
High Similarity 0.9375 NPC473043
High Similarity 0.9371 NPC225624
High Similarity 0.9371 NPC285973
High Similarity 0.9337 NPC476773
High Similarity 0.9329 NPC245452
High Similarity 0.9329 NPC476405
High Similarity 0.9329 NPC259152
High Similarity 0.9329 NPC476772
High Similarity 0.9329 NPC172807
High Similarity 0.9329 NPC211594
High Similarity 0.9329 NPC256760
High Similarity 0.9329 NPC117260
High Similarity 0.9329 NPC3583
High Similarity 0.9329 NPC254540
High Similarity 0.9325 NPC120099
High Similarity 0.9325 NPC223747
High Similarity 0.9325 NPC203050
High Similarity 0.9325 NPC95855
High Similarity 0.9325 NPC210042
High Similarity 0.9325 NPC219904
High Similarity 0.9325 NPC183036
High Similarity 0.9325 NPC472383
High Similarity 0.9325 NPC472381
High Similarity 0.9325 NPC225434
High Similarity 0.9325 NPC209296
High Similarity 0.9325 NPC86008
High Similarity 0.9325 NPC195257
High Similarity 0.9321 NPC115674
High Similarity 0.9321 NPC88789
High Similarity 0.9321 NPC8856
High Similarity 0.9321 NPC274618
High Similarity 0.9321 NPC281131
High Similarity 0.9321 NPC56077
High Similarity 0.9321 NPC210073
High Similarity 0.9321 NPC308404
High Similarity 0.9321 NPC145038
High Similarity 0.9321 NPC253662
High Similarity 0.9321 NPC276222
High Similarity 0.9321 NPC179950
High Similarity 0.9321 NPC118284
High Similarity 0.9317 NPC94777
High Similarity 0.9313 NPC470756
High Similarity 0.9313 NPC162668
High Similarity 0.9313 NPC471290
High Similarity 0.9313 NPC295009
High Similarity 0.9313 NPC260640
High Similarity 0.9313 NPC182045
High Similarity 0.9277 NPC472992
High Similarity 0.9277 NPC472991
High Similarity 0.9273 NPC4390
High Similarity 0.9273 NPC204693
High Similarity 0.9273 NPC172033
High Similarity 0.9273 NPC45522
High Similarity 0.9273 NPC101026
High Similarity 0.9273 NPC472993
High Similarity 0.9273 NPC239549
High Similarity 0.9273 NPC24043
High Similarity 0.9273 NPC236191
High Similarity 0.9273 NPC169977
High Similarity 0.9273 NPC208668
High Similarity 0.9273 NPC175230
High Similarity 0.9273 NPC51774
High Similarity 0.9273 NPC21666
High Similarity 0.9273 NPC88560
High Similarity 0.9273 NPC42773
High Similarity 0.9268 NPC20505
High Similarity 0.9268 NPC218488
High Similarity 0.9268 NPC177731
High Similarity 0.9268 NPC105095
High Similarity 0.9268 NPC79056
High Similarity 0.9268 NPC78734
High Similarity 0.9268 NPC150767
High Similarity 0.9268 NPC235260
High Similarity 0.9268 NPC155763
High Similarity 0.9268 NPC285197
High Similarity 0.9268 NPC44328
High Similarity 0.9264 NPC52550
High Similarity 0.9264 NPC76482
High Similarity 0.9264 NPC160156
High Similarity 0.9264 NPC477502
High Similarity 0.9264 NPC92565
High Similarity 0.9264 NPC93099
High Similarity 0.9264 NPC226304
High Similarity 0.9264 NPC325555
High Similarity 0.9264 NPC223424
High Similarity 0.9264 NPC317489
High Similarity 0.9264 NPC265530
High Similarity 0.9264 NPC84362
High Similarity 0.9264 NPC173637
High Similarity 0.9264 NPC127546
High Similarity 0.9259 NPC475738
High Similarity 0.9259 NPC240431
High Similarity 0.9259 NPC470773
High Similarity 0.9259 NPC55786
High Similarity 0.9259 NPC19388
High Similarity 0.9255 NPC125991
High Similarity 0.925 NPC110349
High Similarity 0.9245 NPC156457
High Similarity 0.9245 NPC197896
High Similarity 0.9245 NPC313163
High Similarity 0.9245 NPC161749
High Similarity 0.9245 NPC258035
High Similarity 0.9236 NPC104728
High Similarity 0.9236 NPC35544
High Similarity 0.9226 NPC473071
High Similarity 0.9226 NPC473073
High Similarity 0.9222 NPC476623
High Similarity 0.9222 NPC476618
High Similarity 0.9222 NPC476619
High Similarity 0.9222 NPC168584
High Similarity 0.9222 NPC476622
High Similarity 0.9222 NPC241196
High Similarity 0.9222 NPC476620
High Similarity 0.9222 NPC476621
High Similarity 0.9217 NPC115760
High Similarity 0.9217 NPC43211
High Similarity 0.9217 NPC237435
High Similarity 0.9217 NPC49344
High Similarity 0.9217 NPC135277
High Similarity 0.9217 NPC210094

Drug Structure

External Identifiers

TTD   DIB010436
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  402.10
ALogP  -3.2838
MLogP  2.67
XLogP  0.647
HDA  5
HBD  5
Rotatable Bonds  9
TPSA  145.91
RO5 Violation  0