Drug Information

Drug ID:  NPD5844
Drug Name:  Palomid-529
Molecular Formula:  C24H22O6
Canonical SMILES:  COc1ccc(cc1)COc1cc2oc(=O)c3c(c2cc1OC)ccc(c3)C(O)C
Standard InCHI:  InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3
Standard InCHIKey:  YEAHTLOYHVWAKW-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5844

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 0.9212 NPC313304
High Similarity 0.9091 NPC234331
High Similarity 0.9085 NPC112981
High Similarity 0.908 NPC249070
High Similarity 0.9036 NPC49487
High Similarity 0.9036 NPC99613
High Similarity 0.9036 NPC476279
High Similarity 0.903 NPC20216
High Similarity 0.903 NPC29160
High Similarity 0.9024 NPC156082
High Similarity 0.9024 NPC197168
High Similarity 0.8982 NPC52598
High Similarity 0.897 NPC142614
High Similarity 0.897 NPC25361
High Similarity 0.8957 NPC53889
High Similarity 0.8957 NPC24164
High Similarity 0.8929 NPC158226
High Similarity 0.8922 NPC165979
High Similarity 0.8922 NPC163130
High Similarity 0.8909 NPC474350
High Similarity 0.8909 NPC67959
High Similarity 0.8896 NPC87317
High Similarity 0.8882 NPC67629
High Similarity 0.8882 NPC79736
High Similarity 0.8876 NPC181523
High Similarity 0.8869 NPC109827
High Similarity 0.8869 NPC124470
High Similarity 0.8869 NPC17219
High Similarity 0.8862 NPC272485
High Similarity 0.8862 NPC292788
High Similarity 0.8848 NPC108767
High Similarity 0.8848 NPC476247
High Similarity 0.8841 NPC24627
High Similarity 0.8837 NPC53680
High Similarity 0.8837 NPC208797
High Similarity 0.8834 NPC114179
High Similarity 0.8834 NPC156818
High Similarity 0.8834 NPC68324
High Similarity 0.8834 NPC167098
High Similarity 0.8834 NPC160512
High Similarity 0.8834 NPC289322
High Similarity 0.8834 NPC296044
High Similarity 0.8834 NPC38779
High Similarity 0.883 NPC267549
High Similarity 0.8824 NPC289147
High Similarity 0.882 NPC474656
High Similarity 0.8817 NPC81332
High Similarity 0.8817 NPC212038
High Similarity 0.8817 NPC262580
High Similarity 0.8817 NPC271848
High Similarity 0.8817 NPC289396
High Similarity 0.8817 NPC4200
High Similarity 0.8802 NPC128293
High Similarity 0.8802 NPC43319
High Similarity 0.8802 NPC472452
High Similarity 0.8802 NPC272502
High Similarity 0.8788 NPC177100
High Similarity 0.8788 NPC124747
High Similarity 0.8788 NPC474187
High Similarity 0.8788 NPC109061
High Similarity 0.8788 NPC139540
High Similarity 0.8788 NPC474186
High Similarity 0.8788 NPC155754
High Similarity 0.8788 NPC66288
High Similarity 0.878 NPC37502
High Similarity 0.878 NPC40702
High Similarity 0.878 NPC328122
High Similarity 0.878 NPC267627
High Similarity 0.8773 NPC300845
High Similarity 0.8773 NPC104983
High Similarity 0.8773 NPC250436
High Similarity 0.8773 NPC318432
High Similarity 0.8773 NPC291948
High Similarity 0.8773 NPC88803
High Similarity 0.8773 NPC165483
High Similarity 0.8772 NPC297574
High Similarity 0.8772 NPC196771
High Similarity 0.8757 NPC180768
High Similarity 0.8757 NPC20543
High Similarity 0.8757 NPC246716
High Similarity 0.8757 NPC239440
High Similarity 0.8757 NPC10576
High Similarity 0.875 NPC150131
High Similarity 0.875 NPC117854
High Similarity 0.875 NPC300983
High Similarity 0.875 NPC474024
High Similarity 0.875 NPC477154
High Similarity 0.875 NPC6588
High Similarity 0.875 NPC218226
High Similarity 0.8743 NPC105591
High Similarity 0.8743 NPC471788
High Similarity 0.8735 NPC229632
High Similarity 0.8735 NPC55121
High Similarity 0.8735 NPC476372
High Similarity 0.8735 NPC476371
High Similarity 0.8735 NPC476200
High Similarity 0.8735 NPC192258
High Similarity 0.8728 NPC125352
High Similarity 0.8727 NPC474287
High Similarity 0.8727 NPC36217
High Similarity 0.8727 NPC475886
High Similarity 0.8727 NPC299436
High Similarity 0.8721 NPC246877
High Similarity 0.8721 NPC207467
High Similarity 0.872 NPC165977
High Similarity 0.872 NPC247713
High Similarity 0.872 NPC217677
High Similarity 0.872 NPC108456
High Similarity 0.872 NPC143328
High Similarity 0.8713 NPC199533
High Similarity 0.8713 NPC470454
High Similarity 0.8713 NPC146803
High Similarity 0.8712 NPC222185
High Similarity 0.8706 NPC471920
High Similarity 0.8706 NPC260263
High Similarity 0.8706 NPC292712
High Similarity 0.8706 NPC129930
High Similarity 0.8706 NPC312006
High Similarity 0.8706 NPC20114
High Similarity 0.8706 NPC474075
High Similarity 0.8706 NPC471921
High Similarity 0.8706 NPC114550
High Similarity 0.8706 NPC471922
High Similarity 0.8704 NPC273483
High Similarity 0.8704 NPC476154
High Similarity 0.8698 NPC26568
High Similarity 0.8698 NPC300307
High Similarity 0.869 NPC37870
High Similarity 0.8683 NPC270837
High Similarity 0.8683 NPC236132
High Similarity 0.8683 NPC186686
High Similarity 0.8683 NPC7483
High Similarity 0.8683 NPC477689
High Similarity 0.8678 NPC129533
High Similarity 0.8678 NPC123259
High Similarity 0.8675 NPC142252
High Similarity 0.8675 NPC474351
High Similarity 0.8675 NPC475883
High Similarity 0.8671 NPC113446
High Similarity 0.8671 NPC473785
High Similarity 0.8671 NPC80956
High Similarity 0.8671 NPC212290
High Similarity 0.8667 NPC166456
High Similarity 0.8667 NPC94220
High Similarity 0.8667 NPC45846
High Similarity 0.8667 NPC24339
High Similarity 0.8667 NPC125713
High Similarity 0.8667 NPC85121
High Similarity 0.8667 NPC98083
High Similarity 0.8667 NPC7543
High Similarity 0.8659 NPC227062
High Similarity 0.8659 NPC146211
High Similarity 0.8659 NPC78492
High Similarity 0.8659 NPC208152
High Similarity 0.8655 NPC219600
High Similarity 0.8655 NPC166674
High Similarity 0.8655 NPC263119
High Similarity 0.8655 NPC46640
High Similarity 0.8655 NPC34436
High Similarity 0.8647 NPC103307
High Similarity 0.8647 NPC1827
High Similarity 0.8647 NPC298778
High Similarity 0.8642 NPC228662
High Similarity 0.8639 NPC243877
High Similarity 0.8639 NPC225419
High Similarity 0.8639 NPC473818
High Similarity 0.8639 NPC14662
High Similarity 0.8634 NPC473091
High Similarity 0.8631 NPC239752
High Similarity 0.8631 NPC293319
High Similarity 0.8631 NPC303174
High Similarity 0.8631 NPC326520
High Similarity 0.8631 NPC472450
High Similarity 0.8631 NPC26386
High Similarity 0.8631 NPC275780
High Similarity 0.8623 NPC174311
High Similarity 0.8623 NPC472964
High Similarity 0.8623 NPC294965
High Similarity 0.8623 NPC474033
High Similarity 0.8623 NPC42797
High Similarity 0.8623 NPC473445
High Similarity 0.8623 NPC474034
High Similarity 0.8623 NPC201800
High Similarity 0.8621 NPC208069
High Similarity 0.8621 NPC8940
High Similarity 0.8614 NPC321399
High Similarity 0.8614 NPC14353
High Similarity 0.8614 NPC47623
High Similarity 0.8614 NPC472902
High Similarity 0.8614 NPC475784
High Similarity 0.8614 NPC476373
High Similarity 0.8614 NPC56085
High Similarity 0.8614 NPC228785
High Similarity 0.8613 NPC47191
High Similarity 0.8613 NPC472387
High Similarity 0.8606 NPC472598
High Similarity 0.8606 NPC473272
High Similarity 0.8606 NPC181960
High Similarity 0.8606 NPC474055
High Similarity 0.8606 NPC223787

Drug Structure

External Identifiers

TTD   DIB012558
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  406.14
ALogP  -0.7966
MLogP  3.44
XLogP  4.448
HDA  2
HBD  1
Rotatable Bonds  10
TPSA  74.22
RO5 Violation  0