Drug Information

Drug ID:  NPD4381
Drug Name:  
Molecular Formula:  C21H20O9
Canonical SMILES:  OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O
Standard InCHI:  InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
Standard InCHIKey:  KYQZWONCHDNPDP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4381

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 NPC313163
High Similarity 1.0 NPC197896
High Similarity 1.0 NPC258035
High Similarity 1.0 NPC156457
High Similarity 1.0 NPC161749
High Similarity 0.9933 NPC73511
High Similarity 0.9803 NPC303913
High Similarity 0.98 NPC45165
High Similarity 0.98 NPC170475
High Similarity 0.9799 NPC83283
High Similarity 0.9799 NPC29763
High Similarity 0.9799 NPC143851
High Similarity 0.9799 NPC39360
High Similarity 0.9799 NPC210003
High Similarity 0.9737 NPC271479
High Similarity 0.9737 NPC472320
High Similarity 0.9733 NPC39351
High Similarity 0.9733 NPC26195
High Similarity 0.9733 NPC99233
High Similarity 0.9733 NPC169248
High Similarity 0.9733 NPC72649
High Similarity 0.9733 NPC27408
High Similarity 0.9733 NPC97052
High Similarity 0.9733 NPC95090
High Similarity 0.9732 NPC88484
High Similarity 0.9732 NPC121001
High Similarity 0.9732 NPC259767
High Similarity 0.9732 NPC259182
High Similarity 0.9673 NPC47923
High Similarity 0.9671 NPC43761
High Similarity 0.9671 NPC308265
High Similarity 0.9669 NPC203500
High Similarity 0.9669 NPC307938
High Similarity 0.9669 NPC261866
High Similarity 0.9669 NPC323593
High Similarity 0.9669 NPC206378
High Similarity 0.9667 NPC106625
High Similarity 0.961 NPC44947
High Similarity 0.961 NPC131745
High Similarity 0.9608 NPC200708
High Similarity 0.9605 NPC54802
High Similarity 0.9605 NPC77672
High Similarity 0.9605 NPC135391
High Similarity 0.9605 NPC473512
High Similarity 0.9605 NPC65003
High Similarity 0.9605 NPC23817
High Similarity 0.9605 NPC197304
High Similarity 0.9605 NPC122809
High Similarity 0.9605 NPC78263
High Similarity 0.9605 NPC44931
High Similarity 0.9605 NPC108831
High Similarity 0.9605 NPC129827
High Similarity 0.9605 NPC133671
High Similarity 0.9605 NPC60966
High Similarity 0.9605 NPC43638
High Similarity 0.9605 NPC182634
High Similarity 0.9548 NPC183672
High Similarity 0.9548 NPC179198
High Similarity 0.9548 NPC124155
High Similarity 0.9548 NPC257566
High Similarity 0.9548 NPC168822
High Similarity 0.9548 NPC66087
High Similarity 0.9548 NPC278419
High Similarity 0.9545 NPC477629
High Similarity 0.9545 NPC270675
High Similarity 0.9545 NPC477628
High Similarity 0.9545 NPC210961
High Similarity 0.9545 NPC195685
High Similarity 0.9545 NPC472994
High Similarity 0.9542 NPC473634
High Similarity 0.9542 NPC22062
High Similarity 0.9542 NPC138811
High Similarity 0.9542 NPC41121
High Similarity 0.9542 NPC472459
High Similarity 0.9542 NPC320283
High Similarity 0.9542 NPC111929
High Similarity 0.9539 NPC149368
High Similarity 0.9539 NPC265480
High Similarity 0.9539 NPC127406
High Similarity 0.949 NPC229729
High Similarity 0.9484 NPC259834
High Similarity 0.9484 NPC472876
High Similarity 0.9484 NPC77660
High Similarity 0.9484 NPC189142
High Similarity 0.9481 NPC136761
High Similarity 0.9481 NPC97285
High Similarity 0.9481 NPC246469
High Similarity 0.9481 NPC142860
High Similarity 0.9481 NPC473623
High Similarity 0.9481 NPC471079
High Similarity 0.9481 NPC271270
High Similarity 0.9481 NPC304741
High Similarity 0.9481 NPC470405
High Similarity 0.9481 NPC153342
High Similarity 0.9481 NPC187379
High Similarity 0.9477 NPC6985
High Similarity 0.9474 NPC470605
High Similarity 0.9474 NPC470604
High Similarity 0.9474 NPC470603
High Similarity 0.9467 NPC191154
High Similarity 0.9423 NPC191306
High Similarity 0.9423 NPC270335
High Similarity 0.9423 NPC309025
High Similarity 0.9423 NPC29830
High Similarity 0.9423 NPC80068
High Similarity 0.9423 NPC243930
High Similarity 0.9423 NPC19709
High Similarity 0.9423 NPC88023
High Similarity 0.9419 NPC470125
High Similarity 0.9419 NPC265885
High Similarity 0.9419 NPC473438
High Similarity 0.9419 NPC276377
High Similarity 0.9419 NPC135846
High Similarity 0.9419 NPC215710
High Similarity 0.9419 NPC224530
High Similarity 0.9419 NPC216496
High Similarity 0.9419 NPC159579
High Similarity 0.9419 NPC64305
High Similarity 0.9419 NPC249281
High Similarity 0.9419 NPC181465
High Similarity 0.9419 NPC170052
High Similarity 0.9419 NPC246943
High Similarity 0.9419 NPC173582
High Similarity 0.9419 NPC139320
High Similarity 0.9419 NPC297987
High Similarity 0.9419 NPC282169
High Similarity 0.9419 NPC476215
High Similarity 0.9419 NPC116458
High Similarity 0.9419 NPC129217
High Similarity 0.9419 NPC101636
High Similarity 0.9419 NPC253788
High Similarity 0.9419 NPC85707
High Similarity 0.9419 NPC259957
High Similarity 0.9419 NPC48093
High Similarity 0.9419 NPC163242
High Similarity 0.9412 NPC295613
High Similarity 0.9412 NPC473657
High Similarity 0.9408 NPC268950
High Similarity 0.9408 NPC108706
High Similarity 0.9408 NPC211158
High Similarity 0.9408 NPC87304
High Similarity 0.9408 NPC78021
High Similarity 0.9404 NPC471289
High Similarity 0.9404 NPC477897
High Similarity 0.9404 NPC289774
High Similarity 0.9404 NPC190217
High Similarity 0.9404 NPC134819
High Similarity 0.9404 NPC470771
High Similarity 0.9404 NPC209846
High Similarity 0.9404 NPC328740
High Similarity 0.9371 NPC51326
High Similarity 0.9371 NPC231194
High Similarity 0.9371 NPC76047
High Similarity 0.9371 NPC105511
High Similarity 0.9367 NPC45400
High Similarity 0.9363 NPC19240
High Similarity 0.9363 NPC311830
High Similarity 0.9363 NPC139060
High Similarity 0.9363 NPC165720
High Similarity 0.9363 NPC205824
High Similarity 0.9363 NPC85751
High Similarity 0.9363 NPC277205
High Similarity 0.9363 NPC22832
High Similarity 0.9363 NPC129264
High Similarity 0.9359 NPC475382
High Similarity 0.9359 NPC27942
High Similarity 0.9359 NPC150164
High Similarity 0.9359 NPC240306
High Similarity 0.9359 NPC190450
High Similarity 0.9359 NPC127782
High Similarity 0.9359 NPC473043
High Similarity 0.9359 NPC298171
High Similarity 0.9359 NPC300537
High Similarity 0.9351 NPC470606
High Similarity 0.9351 NPC288084
High Similarity 0.9342 NPC161881
High Similarity 0.9342 NPC10807
High Similarity 0.9342 NPC244583
High Similarity 0.9342 NPC56232
High Similarity 0.9342 NPC150123
High Similarity 0.9338 NPC177308
High Similarity 0.9338 NPC106025
High Similarity 0.9338 NPC477240
High Similarity 0.9338 NPC124478
High Similarity 0.9338 NPC213723
High Similarity 0.9338 NPC214454
High Similarity 0.9333 NPC199335
High Similarity 0.9313 NPC307518
High Similarity 0.9313 NPC48773
High Similarity 0.9313 NPC235575
High Similarity 0.9313 NPC205076
High Similarity 0.9308 NPC222455
High Similarity 0.9308 NPC5319
High Similarity 0.9308 NPC229687
High Similarity 0.9304 NPC118284
High Similarity 0.9304 NPC145038
High Similarity 0.9304 NPC70441
High Similarity 0.9304 NPC274618
High Similarity 0.9304 NPC56077
High Similarity 0.9304 NPC260504

Drug Structure

External Identifiers

TTD   DNC002527
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4183640
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  416.11
ALogP  -3.3342
MLogP  2.78
XLogP  1.367
HDA  6
HBD  5
Rotatable Bonds  9
TPSA  145.91
RO5 Violation  0