Drug Information

Drug ID:  NPD1465
Drug Name:  Ellagic Acid
Molecular Formula:  C14H6O8
Canonical SMILES:  Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
Standard InCHI:  InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Standard InCHIKey:  AFSDNFLWKVMVRB-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1465

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 NPC178134
High Similarity 0.9799 NPC247713
High Similarity 0.9733 NPC40702
High Similarity 0.9733 NPC37502
High Similarity 0.9733 NPC267627
High Similarity 0.9481 NPC67959
High Similarity 0.9182 NPC181778
High Similarity 0.9161 NPC24627
High Similarity 0.915 NPC20541
High Similarity 0.9085 NPC238672
High Similarity 0.9085 NPC144801
High Similarity 0.9085 NPC291510
High Similarity 0.9085 NPC197188
High Similarity 0.9085 NPC43872
High Similarity 0.9085 NPC116850
High Similarity 0.9068 NPC473550
High Similarity 0.9068 NPC46640
High Similarity 0.9068 NPC263119
High Similarity 0.9068 NPC219600
High Similarity 0.9068 NPC34436
High Similarity 0.9068 NPC166674
High Similarity 0.906 NPC262282
High Similarity 0.906 NPC131766
High Similarity 0.9054 NPC134975
High Similarity 0.8974 NPC87317
High Similarity 0.8968 NPC88803
High Similarity 0.8968 NPC300845
High Similarity 0.8968 NPC318432
High Similarity 0.8968 NPC250436
High Similarity 0.8968 NPC291948
High Similarity 0.8968 NPC104983
High Similarity 0.8968 NPC54928
High Similarity 0.8957 NPC297574
High Similarity 0.8917 NPC53889
High Similarity 0.8917 NPC155101
High Similarity 0.8917 NPC24164
High Similarity 0.891 NPC160512
High Similarity 0.891 NPC114179
High Similarity 0.891 NPC156818
High Similarity 0.891 NPC38779
High Similarity 0.891 NPC289322
High Similarity 0.891 NPC68324
High Similarity 0.8889 NPC151473
High Similarity 0.8882 NPC107636
High Similarity 0.8874 NPC268366
High Similarity 0.8831 NPC228662
High Similarity 0.8816 NPC77378
High Similarity 0.8797 NPC200746
High Similarity 0.8795 NPC125352
High Similarity 0.8773 NPC38438
High Similarity 0.8766 NPC248102
High Similarity 0.8758 NPC272721
High Similarity 0.8758 NPC43669
High Similarity 0.8758 NPC196277
High Similarity 0.875 NPC474350
High Similarity 0.8743 NPC123259
High Similarity 0.8743 NPC129533
High Similarity 0.8735 NPC80956
High Similarity 0.8726 NPC274730
High Similarity 0.8726 NPC227062
High Similarity 0.8725 NPC254994
High Similarity 0.8712 NPC109827
High Similarity 0.8712 NPC124470
High Similarity 0.871 NPC202157
High Similarity 0.871 NPC171010
High Similarity 0.871 NPC251110
High Similarity 0.8704 NPC473818
High Similarity 0.8696 NPC8070
High Similarity 0.8696 NPC142614
High Similarity 0.8693 NPC207729
High Similarity 0.8688 NPC25152
High Similarity 0.8684 NPC32470
High Similarity 0.8683 NPC208797
High Similarity 0.8683 NPC53680
High Similarity 0.8679 NPC139036
High Similarity 0.8679 NPC200594
High Similarity 0.8671 NPC241904
High Similarity 0.8671 NPC300727
High Similarity 0.8659 NPC158226
High Similarity 0.8654 NPC39007
High Similarity 0.8654 NPC161277
High Similarity 0.8654 NPC474656
High Similarity 0.8654 NPC101996
High Similarity 0.865 NPC165979
High Similarity 0.865 NPC163130
High Similarity 0.8645 NPC29231
High Similarity 0.8645 NPC61620
High Similarity 0.8642 NPC477517
High Similarity 0.8636 NPC194856
High Similarity 0.8634 NPC146134
High Similarity 0.8634 NPC152659
High Similarity 0.8634 NPC248638
High Similarity 0.8634 NPC300984
High Similarity 0.8634 NPC236521
High Similarity 0.8627 NPC267509
High Similarity 0.8627 NPC138978
High Similarity 0.8625 NPC303565
High Similarity 0.8616 NPC315157
High Similarity 0.8616 NPC100123
High Similarity 0.8616 NPC476242
High Similarity 0.8616 NPC45846
High Similarity 0.8616 NPC238381
High Similarity 0.8614 NPC473713
High Similarity 0.8608 NPC472907
High Similarity 0.8608 NPC470600
High Similarity 0.8599 NPC281477
High Similarity 0.8599 NPC472905
High Similarity 0.8599 NPC271779
High Similarity 0.8599 NPC206238
High Similarity 0.8599 NPC88645
High Similarity 0.8599 NPC167091
High Similarity 0.8599 NPC292214
High Similarity 0.8599 NPC89474
High Similarity 0.8591 NPC207516
High Similarity 0.859 NPC78505
High Similarity 0.859 NPC272566
High Similarity 0.859 NPC75695
High Similarity 0.859 NPC204350
High Similarity 0.8588 NPC237202
High Similarity 0.8571 NPC168803
High Similarity 0.8571 NPC93739
High Similarity 0.8562 NPC471973
High Similarity 0.8562 NPC474960
High Similarity 0.8562 NPC228785
High Similarity 0.8562 NPC320359
High Similarity 0.8562 NPC56085
High Similarity 0.8562 NPC14353
High Similarity 0.8553 NPC135222
High Similarity 0.8553 NPC167098
High Similarity 0.8553 NPC474010
High Similarity 0.8553 NPC296044
High Similarity 0.8553 NPC299520
High Similarity 0.8553 NPC472963
High Similarity 0.8553 NPC136674
High Similarity 0.8553 NPC129684
High Similarity 0.8545 NPC65333
High Similarity 0.8545 NPC100251
High Similarity 0.8544 NPC199926
High Similarity 0.8544 NPC471800
High Similarity 0.8544 NPC82592
High Similarity 0.8544 NPC16082
High Similarity 0.8544 NPC200246
High Similarity 0.8544 NPC38898
High Similarity 0.8544 NPC80489
High Similarity 0.8538 NPC173872
High Similarity 0.8538 NPC477083
High Similarity 0.8538 NPC119094
High Similarity 0.8538 NPC477081
High Similarity 0.8538 NPC269046
High Similarity 0.8537 NPC99613
High Similarity 0.8537 NPC49487
High Similarity 0.8535 NPC295646
High Similarity 0.8535 NPC120537
High Similarity 0.8535 NPC199100
High Similarity 0.8535 NPC289968
High Similarity 0.8535 NPC180234
High Similarity 0.8535 NPC28103
High Similarity 0.8528 NPC472452
High Similarity 0.8528 NPC207575
High Similarity 0.8528 NPC472449
High Similarity 0.8528 NPC272560
High Similarity 0.8528 NPC13481
High Similarity 0.8528 NPC29160
High Similarity 0.8526 NPC45873
High Similarity 0.8526 NPC470107
High Similarity 0.8526 NPC194379
High Similarity 0.8526 NPC29056
High Similarity 0.8526 NPC179183
High Similarity 0.8519 NPC189473
High Similarity 0.8519 NPC284007
High Similarity 0.8519 NPC23298
High Similarity 0.8516 NPC183236
High Similarity 0.8516 NPC276930
High Similarity 0.8509 NPC278052
High Similarity 0.8509 NPC134783
High Similarity 0.8509 NPC61010
High Similarity 0.8509 NPC228383
High Similarity 0.8509 NPC40491
High Similarity 0.8509 NPC173137
High Similarity 0.8503 NPC67629
High Similarity 0.8503 NPC79736
High Similarity 0.8503 NPC472723
High Similarity 0.85 NPC328122
High Similarity 0.85 NPC474290
High Similarity 0.85 NPC235448
High Similarity 0.85 NPC55738
Intermediate Similarity 0.8497 NPC59551
Intermediate Similarity 0.8497 NPC257025
Intermediate Similarity 0.8494 NPC98583
Intermediate Similarity 0.8491 NPC133970
Intermediate Similarity 0.8491 NPC150227
Intermediate Similarity 0.8491 NPC115853
Intermediate Similarity 0.8491 NPC6633
Intermediate Similarity 0.8491 NPC138243
Intermediate Similarity 0.8491 NPC142339
Intermediate Similarity 0.8491 NPC5322
Intermediate Similarity 0.8491 NPC474638
Intermediate Similarity 0.8481 NPC227337
Intermediate Similarity 0.8481 NPC49402
Intermediate Similarity 0.8481 NPC70433

Drug Structure

External Identifiers

TTD  
DrugBank   DB08846
ChEMBL   CHEMBL6246
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   4775
CAS Number  476-66-4

Drug Properties

Molecular Weight  302.01
ALogP  -2.0234
MLogP  2.12
XLogP  -0.046
HDA  2
HBD  4
Rotatable Bonds  4
TPSA  133.52
RO5 Violation  0