Drug Information

Drug ID:  NPD4338
Drug Name:  
Molecular Formula:  C21H18O11
Canonical SMILES:  OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Standard InCHIKey:  IKIIZLYTISPENI-ZFORQUDYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4338

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 NPC43211
High Similarity 1.0 NPC237435
High Similarity 1.0 NPC115760
High Similarity 1.0 NPC135277
High Similarity 1.0 NPC210094
High Similarity 1.0 NPC101191
High Similarity 1.0 NPC49344
High Similarity 0.9939 NPC198324
High Similarity 0.9939 NPC472385
High Similarity 0.9877 NPC477848
High Similarity 0.9877 NPC264735
High Similarity 0.9817 NPC211532
High Similarity 0.9817 NPC268533
High Similarity 0.9817 NPC233994
High Similarity 0.9816 NPC4390
High Similarity 0.9816 NPC101026
High Similarity 0.9816 NPC24043
High Similarity 0.9816 NPC169977
High Similarity 0.9816 NPC42773
High Similarity 0.9816 NPC45522
High Similarity 0.9816 NPC21666
High Similarity 0.9815 NPC235260
High Similarity 0.9815 NPC155763
High Similarity 0.9815 NPC282987
High Similarity 0.9815 NPC20505
High Similarity 0.9815 NPC245014
High Similarity 0.9815 NPC84265
High Similarity 0.9759 NPC222674
High Similarity 0.9755 NPC254540
High Similarity 0.9755 NPC211594
High Similarity 0.9755 NPC476405
High Similarity 0.9755 NPC117260
High Similarity 0.9755 NPC175107
High Similarity 0.9755 NPC172807
High Similarity 0.9755 NPC190003
High Similarity 0.9755 NPC153755
High Similarity 0.9753 NPC138927
High Similarity 0.9701 NPC36138
High Similarity 0.9701 NPC107987
High Similarity 0.9701 NPC470446
High Similarity 0.9701 NPC470445
High Similarity 0.9701 NPC470447
High Similarity 0.9701 NPC470449
High Similarity 0.9697 NPC472382
High Similarity 0.9697 NPC472380
High Similarity 0.9697 NPC8573
High Similarity 0.9697 NPC472384
High Similarity 0.9693 NPC244776
High Similarity 0.9693 NPC116864
High Similarity 0.9691 NPC58716
High Similarity 0.9691 NPC146792
High Similarity 0.9691 NPC45618
High Similarity 0.9643 NPC470451
High Similarity 0.9643 NPC470416
High Similarity 0.9643 NPC470455
High Similarity 0.9639 NPC168584
High Similarity 0.9636 NPC253685
High Similarity 0.9632 NPC475942
High Similarity 0.9632 NPC93337
High Similarity 0.9632 NPC186807
High Similarity 0.9632 NPC225434
High Similarity 0.9632 NPC469931
High Similarity 0.9632 NPC105025
High Similarity 0.9632 NPC203050
High Similarity 0.9632 NPC219904
High Similarity 0.9632 NPC223747
High Similarity 0.9632 NPC226294
High Similarity 0.9632 NPC201292
High Similarity 0.9632 NPC45638
High Similarity 0.9632 NPC120099
High Similarity 0.9632 NPC58053
High Similarity 0.963 NPC21100
High Similarity 0.963 NPC145038
High Similarity 0.963 NPC179950
High Similarity 0.963 NPC281131
High Similarity 0.963 NPC253662
High Similarity 0.963 NPC308404
High Similarity 0.963 NPC197285
High Similarity 0.963 NPC118284
High Similarity 0.963 NPC274618
High Similarity 0.963 NPC56077
High Similarity 0.963 NPC88789
High Similarity 0.963 NPC276222
High Similarity 0.9581 NPC241423
High Similarity 0.9581 NPC470443
High Similarity 0.9581 NPC473682
High Similarity 0.9581 NPC473571
High Similarity 0.9581 NPC126784
High Similarity 0.9581 NPC470444
High Similarity 0.9581 NPC110941
High Similarity 0.9578 NPC169733
High Similarity 0.9578 NPC472991
High Similarity 0.9578 NPC472992
High Similarity 0.9578 NPC65563
High Similarity 0.9578 NPC144097
High Similarity 0.9578 NPC61904
High Similarity 0.9578 NPC470949
High Similarity 0.9573 NPC206123
High Similarity 0.9571 NPC127546
High Similarity 0.9571 NPC265530
High Similarity 0.9571 NPC325555
High Similarity 0.9571 NPC173637
High Similarity 0.9571 NPC317489
High Similarity 0.9571 NPC223424
High Similarity 0.9571 NPC84362
High Similarity 0.9571 NPC52550
High Similarity 0.9571 NPC226304
High Similarity 0.9568 NPC240431
High Similarity 0.9568 NPC55786
High Similarity 0.9568 NPC19388
High Similarity 0.9568 NPC277205
High Similarity 0.9524 NPC473071
High Similarity 0.9524 NPC473073
High Similarity 0.9521 NPC113836
High Similarity 0.9521 NPC35167
High Similarity 0.9521 NPC253521
High Similarity 0.9521 NPC173837
High Similarity 0.9521 NPC217520
High Similarity 0.9521 NPC37668
High Similarity 0.9521 NPC139571
High Similarity 0.9518 NPC34267
High Similarity 0.9518 NPC223426
High Similarity 0.9518 NPC81042
High Similarity 0.9518 NPC214621
High Similarity 0.9515 NPC259152
High Similarity 0.9515 NPC205076
High Similarity 0.9515 NPC48773
High Similarity 0.9515 NPC60735
High Similarity 0.9515 NPC3583
High Similarity 0.9515 NPC307518
High Similarity 0.9515 NPC26230
High Similarity 0.9515 NPC472386
High Similarity 0.9512 NPC471457
High Similarity 0.9512 NPC112755
High Similarity 0.9512 NPC170675
High Similarity 0.9509 NPC135599
High Similarity 0.9509 NPC328940
High Similarity 0.9509 NPC113968
High Similarity 0.9509 NPC277174
High Similarity 0.9509 NPC73855
High Similarity 0.9506 NPC270335
High Similarity 0.9506 NPC191306
High Similarity 0.9467 NPC473072
High Similarity 0.9461 NPC89127
High Similarity 0.9461 NPC296018
High Similarity 0.9461 NPC471669
High Similarity 0.9461 NPC154741
High Similarity 0.9458 NPC204693
High Similarity 0.9455 NPC204937
High Similarity 0.9455 NPC254855
High Similarity 0.9455 NPC224462
High Similarity 0.9455 NPC29958
High Similarity 0.9455 NPC72249
High Similarity 0.9455 NPC183357
High Similarity 0.9455 NPC21190
High Similarity 0.9455 NPC22195
High Similarity 0.9455 NPC95866
High Similarity 0.9455 NPC259896
High Similarity 0.9455 NPC149011
High Similarity 0.9455 NPC136042
High Similarity 0.9455 NPC34287
High Similarity 0.9455 NPC285197
High Similarity 0.9455 NPC67326
High Similarity 0.9455 NPC255157
High Similarity 0.9455 NPC105511
High Similarity 0.9455 NPC156869
High Similarity 0.9455 NPC471416
High Similarity 0.9451 NPC92565
High Similarity 0.9451 NPC116745
High Similarity 0.9451 NPC160156
High Similarity 0.9448 NPC311830
High Similarity 0.9448 NPC22832
High Similarity 0.9444 NPC77660
High Similarity 0.9444 NPC189142
High Similarity 0.9412 NPC148710
High Similarity 0.9405 NPC293626
High Similarity 0.9405 NPC476773
High Similarity 0.9405 NPC267680
High Similarity 0.9405 NPC476619
High Similarity 0.9405 NPC476622
High Similarity 0.9405 NPC217387
High Similarity 0.9405 NPC476621
High Similarity 0.9405 NPC476623
High Similarity 0.9405 NPC196127
High Similarity 0.9405 NPC476620
High Similarity 0.9405 NPC477895
High Similarity 0.9405 NPC476618
High Similarity 0.9405 NPC258044
High Similarity 0.9401 NPC476472
High Similarity 0.9401 NPC16194
High Similarity 0.9401 NPC472607
High Similarity 0.9401 NPC294815
High Similarity 0.9401 NPC473327
High Similarity 0.9401 NPC19108
High Similarity 0.9401 NPC220173
High Similarity 0.9398 NPC176740
High Similarity 0.9398 NPC134532
High Similarity 0.9398 NPC33054
High Similarity 0.9398 NPC155877
High Similarity 0.9398 NPC203259

Drug Structure

External Identifiers

TTD   DNC009519
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   64982
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  446.08
ALogP  -3.5292
MLogP  2.56
XLogP  1.678
HDA  7
HBD  6
Rotatable Bonds  10
TPSA  183.21
RO5 Violation  1