Drug Information

Drug ID:  NPD7421
Drug Name:  LY-223982
Molecular Formula:  C30H30O7
Canonical SMILES:  COc1ccc(cc1)/C=C/CCCCOc1ccc(cc1CCC(=O)O)C(=O)c1cccc(c1)C(=O)O
Standard InCHI:  InChI=1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
Standard InCHIKey:  SYZSSLLFRVDRHL-QPJJXVBHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7421

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 0.9065 NPC473988
High Similarity 0.8963 NPC327457
High Similarity 0.8963 NPC86774
High Similarity 0.8955 NPC2596
High Similarity 0.8881 NPC121104
High Similarity 0.8824 NPC109778
High Similarity 0.8819 NPC469953
High Similarity 0.8815 NPC2401
High Similarity 0.8803 NPC16455
High Similarity 0.8803 NPC184053
High Similarity 0.8803 NPC307990
High Similarity 0.8797 NPC221798
High Similarity 0.8759 NPC470133
High Similarity 0.8759 NPC470131
High Similarity 0.8759 NPC470132
High Similarity 0.8759 NPC470134
High Similarity 0.8759 NPC473078
High Similarity 0.8759 NPC25844
High Similarity 0.8759 NPC109183
High Similarity 0.875 NPC143896
High Similarity 0.875 NPC68104
High Similarity 0.875 NPC39329
High Similarity 0.875 NPC257097
High Similarity 0.875 NPC91560
High Similarity 0.875 NPC150408
High Similarity 0.875 NPC75049
High Similarity 0.875 NPC149026
High Similarity 0.875 NPC310130
High Similarity 0.875 NPC221432
High Similarity 0.875 NPC164980
High Similarity 0.875 NPC175504
High Similarity 0.875 NPC169591
High Similarity 0.8741 NPC3188
High Similarity 0.8741 NPC37512
High Similarity 0.8741 NPC110969
High Similarity 0.8741 NPC103362
High Similarity 0.8723 NPC62735
High Similarity 0.8716 NPC204561
High Similarity 0.8716 NPC317715
High Similarity 0.8716 NPC316960
High Similarity 0.8716 NPC309512
High Similarity 0.8716 NPC148945
High Similarity 0.8716 NPC78835
High Similarity 0.8714 NPC163029
High Similarity 0.8705 NPC27643
High Similarity 0.869 NPC470135
High Similarity 0.869 NPC209040
High Similarity 0.869 NPC236766
High Similarity 0.869 NPC39045
High Similarity 0.869 NPC473015
High Similarity 0.869 NPC473013
High Similarity 0.869 NPC197252
High Similarity 0.869 NPC470136
High Similarity 0.8681 NPC220998
High Similarity 0.8681 NPC265040
High Similarity 0.8681 NPC182852
High Similarity 0.8681 NPC125855
High Similarity 0.8681 NPC194432
High Similarity 0.8681 NPC107572
High Similarity 0.8681 NPC147145
High Similarity 0.8681 NPC36181
High Similarity 0.8681 NPC11561
High Similarity 0.8681 NPC76372
High Similarity 0.8681 NPC161506
High Similarity 0.8681 NPC227579
High Similarity 0.8681 NPC76338
High Similarity 0.8681 NPC66515
High Similarity 0.8681 NPC10937
High Similarity 0.8681 NPC223500
High Similarity 0.8681 NPC167624
High Similarity 0.8681 NPC228504
High Similarity 0.8681 NPC78
High Similarity 0.8681 NPC37496
High Similarity 0.8681 NPC166482
High Similarity 0.8681 NPC328164
High Similarity 0.8681 NPC40833
High Similarity 0.8681 NPC166934
High Similarity 0.8681 NPC177354
High Similarity 0.8681 NPC1089
High Similarity 0.8681 NPC64915
High Similarity 0.8681 NPC324134
High Similarity 0.8681 NPC324436
High Similarity 0.8681 NPC296917
High Similarity 0.8681 NPC32739
High Similarity 0.8681 NPC306829
High Similarity 0.8681 NPC226636
High Similarity 0.8681 NPC148757
High Similarity 0.8671 NPC150522
High Similarity 0.8671 NPC270883
High Similarity 0.8671 NPC159275
High Similarity 0.8671 NPC241100
High Similarity 0.8671 NPC172986
High Similarity 0.8671 NPC69769
High Similarity 0.8671 NPC261227
High Similarity 0.8662 NPC243528
High Similarity 0.8662 NPC251681
High Similarity 0.8662 NPC124269
High Similarity 0.8662 NPC112789
High Similarity 0.8662 NPC19622
High Similarity 0.8657 NPC89630
High Similarity 0.8657 NPC184219
High Similarity 0.8649 NPC151973
High Similarity 0.8647 NPC69403
High Similarity 0.8647 NPC291189
High Similarity 0.8633 NPC287533
High Similarity 0.863 NPC228779
High Similarity 0.863 NPC154217
High Similarity 0.863 NPC2416
High Similarity 0.863 NPC215885
High Similarity 0.863 NPC476153
High Similarity 0.863 NPC470322
High Similarity 0.8621 NPC166138
High Similarity 0.8621 NPC106985
High Similarity 0.8621 NPC107177
High Similarity 0.8621 NPC94794
High Similarity 0.8621 NPC185276
High Similarity 0.8621 NPC85162
High Similarity 0.8621 NPC478086
High Similarity 0.8621 NPC87609
High Similarity 0.8621 NPC125894
High Similarity 0.8621 NPC278249
High Similarity 0.8621 NPC81697
High Similarity 0.8621 NPC316816
High Similarity 0.8621 NPC188632
High Similarity 0.8621 NPC18585
High Similarity 0.8621 NPC214166
High Similarity 0.8621 NPC77794
High Similarity 0.8621 NPC223812
High Similarity 0.8621 NPC470296
High Similarity 0.8621 NPC112791
High Similarity 0.8621 NPC196459
High Similarity 0.8611 NPC118840
High Similarity 0.8611 NPC17170
High Similarity 0.8611 NPC14871
High Similarity 0.8611 NPC213322
High Similarity 0.8611 NPC64908
High Similarity 0.8611 NPC282300
High Similarity 0.8611 NPC166689
High Similarity 0.8611 NPC110038
High Similarity 0.8611 NPC156190
High Similarity 0.8611 NPC96408
High Similarity 0.8611 NPC324386
High Similarity 0.8611 NPC4743
High Similarity 0.8611 NPC147688
High Similarity 0.8611 NPC248372
High Similarity 0.8611 NPC205006
High Similarity 0.8611 NPC312391
High Similarity 0.8611 NPC279650
High Similarity 0.8611 NPC156590
High Similarity 0.8611 NPC258630
High Similarity 0.8601 NPC275903
High Similarity 0.8601 NPC216978
High Similarity 0.8601 NPC96565
High Similarity 0.8601 NPC303633
High Similarity 0.8601 NPC183642
High Similarity 0.8601 NPC217186
High Similarity 0.8601 NPC53181
High Similarity 0.8601 NPC55018
High Similarity 0.8601 NPC78913
High Similarity 0.8601 NPC18260
High Similarity 0.8601 NPC220062
High Similarity 0.8601 NPC301217
High Similarity 0.8601 NPC310370
High Similarity 0.8593 NPC165556
High Similarity 0.8592 NPC188879
High Similarity 0.8581 NPC164205
High Similarity 0.8581 NPC3642
High Similarity 0.8581 NPC104236
High Similarity 0.8581 NPC214493
High Similarity 0.8581 NPC19238
High Similarity 0.8571 NPC79469
High Similarity 0.8571 NPC201731
High Similarity 0.8571 NPC97716
High Similarity 0.8571 NPC110303
High Similarity 0.8571 NPC180477
High Similarity 0.8571 NPC23728
High Similarity 0.8571 NPC66991
High Similarity 0.8571 NPC237635
High Similarity 0.8571 NPC24673
High Similarity 0.8571 NPC104406
High Similarity 0.8562 NPC473014
High Similarity 0.8562 NPC278175
High Similarity 0.8562 NPC110776
High Similarity 0.8562 NPC257236
High Similarity 0.8562 NPC87486
High Similarity 0.8562 NPC178627
High Similarity 0.8562 NPC131568
High Similarity 0.8562 NPC271590
High Similarity 0.8562 NPC234629
High Similarity 0.8562 NPC196137
High Similarity 0.8562 NPC271288
High Similarity 0.8562 NPC1886
High Similarity 0.8562 NPC124780
High Similarity 0.8562 NPC311741
High Similarity 0.8562 NPC235217
High Similarity 0.8562 NPC131579
High Similarity 0.8562 NPC469935
High Similarity 0.8562 NPC319752
High Similarity 0.8561 NPC189106
High Similarity 0.8561 NPC112192

Drug Structure

External Identifiers

TTD   DIB016997; DIB016805
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  502.20
ALogP  -0.6931
MLogP  3.99
XLogP  7.317
HDA  5
HBD  2
Rotatable Bonds  17
TPSA  110.13
RO5 Violation  2