Drug Information

Drug ID:  NPD4378
Drug Name:  
Molecular Formula:  C21H20O6
Canonical SMILES:  COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O
Standard InCHI:  InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
Standard InCHIKey:  TUUXBSASAQJECY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4378

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 NPC216538
High Similarity 1.0 NPC273538
High Similarity 0.9928 NPC293053
High Similarity 0.9928 NPC24821
High Similarity 0.9928 NPC124729
High Similarity 0.9928 NPC190637
High Similarity 0.9928 NPC306488
High Similarity 0.9928 NPC5820
High Similarity 0.9928 NPC178343
High Similarity 0.9928 NPC212932
High Similarity 0.9928 NPC9117
High Similarity 0.9856 NPC326500
High Similarity 0.9855 NPC473042
High Similarity 0.9855 NPC200694
High Similarity 0.9787 NPC244407
High Similarity 0.9787 NPC296869
High Similarity 0.9784 NPC158874
High Similarity 0.9718 NPC470461
High Similarity 0.9716 NPC166757
High Similarity 0.9716 NPC14001
High Similarity 0.971 NPC241100
High Similarity 0.971 NPC159275
High Similarity 0.965 NPC61258
High Similarity 0.9648 NPC470460
High Similarity 0.9645 NPC220418
High Similarity 0.9645 NPC470458
High Similarity 0.964 NPC262094
High Similarity 0.964 NPC110969
High Similarity 0.964 NPC282300
High Similarity 0.964 NPC90582
High Similarity 0.9638 NPC18260
High Similarity 0.9638 NPC152042
High Similarity 0.9638 NPC220062
High Similarity 0.9638 NPC217186
High Similarity 0.9638 NPC241838
High Similarity 0.9638 NPC55018
High Similarity 0.9638 NPC78913
High Similarity 0.9638 NPC143799
High Similarity 0.9638 NPC301217
High Similarity 0.9638 NPC303633
High Similarity 0.9638 NPC53181
High Similarity 0.9638 NPC96565
High Similarity 0.9638 NPC216978
High Similarity 0.958 NPC269420
High Similarity 0.9574 NPC224714
High Similarity 0.9574 NPC234629
High Similarity 0.9574 NPC311741
High Similarity 0.9571 NPC11561
High Similarity 0.9571 NPC226636
High Similarity 0.9568 NPC281207
High Similarity 0.9568 NPC269652
High Similarity 0.9568 NPC103342
High Similarity 0.9568 NPC261227
High Similarity 0.9568 NPC59951
High Similarity 0.9568 NPC270883
High Similarity 0.9568 NPC103904
High Similarity 0.9568 NPC172986
High Similarity 0.9568 NPC230285
High Similarity 0.9568 NPC146679
High Similarity 0.9568 NPC184536
High Similarity 0.9568 NPC150522
High Similarity 0.9565 NPC276905
High Similarity 0.9565 NPC201395
High Similarity 0.951 NPC168085
High Similarity 0.9507 NPC472629
High Similarity 0.9504 NPC18585
High Similarity 0.9504 NPC166138
High Similarity 0.9504 NPC106985
High Similarity 0.9504 NPC219915
High Similarity 0.9504 NPC11700
High Similarity 0.95 NPC205006
High Similarity 0.95 NPC156590
High Similarity 0.95 NPC147688
High Similarity 0.95 NPC469404
High Similarity 0.95 NPC118840
High Similarity 0.95 NPC103362
High Similarity 0.95 NPC136840
High Similarity 0.95 NPC64908
High Similarity 0.9452 NPC236756
High Similarity 0.9452 NPC311579
High Similarity 0.9452 NPC193200
High Similarity 0.9448 NPC262039
High Similarity 0.9448 NPC319910
High Similarity 0.9448 NPC278476
High Similarity 0.9448 NPC254412
High Similarity 0.9448 NPC262038
High Similarity 0.9444 NPC5173
High Similarity 0.9444 NPC317492
High Similarity 0.9441 NPC308200
High Similarity 0.9441 NPC104406
High Similarity 0.9441 NPC24673
High Similarity 0.9441 NPC79469
High Similarity 0.9441 NPC201731
High Similarity 0.9441 NPC97716
High Similarity 0.9441 NPC473077
High Similarity 0.9441 NPC296998
High Similarity 0.9441 NPC237635
High Similarity 0.9437 NPC87486
High Similarity 0.9437 NPC271288
High Similarity 0.9437 NPC124780
High Similarity 0.9437 NPC470890
High Similarity 0.9437 NPC319752
High Similarity 0.9433 NPC293852
High Similarity 0.9433 NPC76338
High Similarity 0.9433 NPC220998
High Similarity 0.9433 NPC228504
High Similarity 0.9433 NPC227579
High Similarity 0.9433 NPC10937
High Similarity 0.9433 NPC166482
High Similarity 0.9433 NPC76372
High Similarity 0.9433 NPC78803
High Similarity 0.9433 NPC223500
High Similarity 0.9433 NPC328164
High Similarity 0.9433 NPC177354
High Similarity 0.9433 NPC214236
High Similarity 0.9433 NPC64915
High Similarity 0.9433 NPC265040
High Similarity 0.9433 NPC40833
High Similarity 0.9433 NPC125855
High Similarity 0.9433 NPC182852
High Similarity 0.9433 NPC1089
High Similarity 0.9433 NPC144499
High Similarity 0.9433 NPC62840
High Similarity 0.9433 NPC306829
High Similarity 0.9433 NPC148757
High Similarity 0.9433 NPC66515
High Similarity 0.9433 NPC32739
High Similarity 0.9433 NPC217083
High Similarity 0.9433 NPC107572
High Similarity 0.9433 NPC299080
High Similarity 0.9433 NPC324134
High Similarity 0.9433 NPC59739
High Similarity 0.9433 NPC161506
High Similarity 0.9433 NPC194432
High Similarity 0.9433 NPC324436
High Similarity 0.9433 NPC37496
High Similarity 0.9433 NPC166934
High Similarity 0.9433 NPC296917
High Similarity 0.9433 NPC78
High Similarity 0.9433 NPC167624
High Similarity 0.9429 NPC235239
High Similarity 0.9429 NPC305355
High Similarity 0.9429 NPC475680
High Similarity 0.9429 NPC259166
High Similarity 0.9429 NPC69769
High Similarity 0.9429 NPC219917
High Similarity 0.9429 NPC326109
High Similarity 0.9429 NPC204985
High Similarity 0.9429 NPC172250
High Similarity 0.9429 NPC80962
High Similarity 0.9429 NPC215311
High Similarity 0.9429 NPC48624
High Similarity 0.9429 NPC213659
High Similarity 0.9429 NPC144118
High Similarity 0.9424 NPC131130
High Similarity 0.942 NPC473887
High Similarity 0.942 NPC29353
High Similarity 0.942 NPC124784
High Similarity 0.942 NPC47815
High Similarity 0.942 NPC216361
High Similarity 0.942 NPC127447
High Similarity 0.942 NPC194281
High Similarity 0.942 NPC13408
High Similarity 0.942 NPC256042
High Similarity 0.942 NPC281917
High Similarity 0.942 NPC116775
High Similarity 0.942 NPC231772
High Similarity 0.942 NPC234133
High Similarity 0.942 NPC187432
High Similarity 0.942 NPC174999
High Similarity 0.9388 NPC111341
High Similarity 0.9388 NPC48579
High Similarity 0.9388 NPC304207
High Similarity 0.9388 NPC304745
High Similarity 0.9388 NPC207809
High Similarity 0.9388 NPC476169
High Similarity 0.9388 NPC133392
High Similarity 0.9388 NPC259710
High Similarity 0.9388 NPC217706
High Similarity 0.9384 NPC171651
High Similarity 0.9384 NPC216035
High Similarity 0.9384 NPC142527
High Similarity 0.9384 NPC243171
High Similarity 0.9384 NPC157784
High Similarity 0.9384 NPC35567
High Similarity 0.9384 NPC138288
High Similarity 0.9384 NPC37684
High Similarity 0.9384 NPC217149
High Similarity 0.9384 NPC45934
High Similarity 0.9384 NPC210597
High Similarity 0.9384 NPC63187
High Similarity 0.9379 NPC476185
High Similarity 0.9379 NPC105136
High Similarity 0.9379 NPC471115
High Similarity 0.9379 NPC321896
High Similarity 0.9379 NPC472633
High Similarity 0.9379 NPC29777
High Similarity 0.9379 NPC37348
High Similarity 0.9375 NPC266572
High Similarity 0.9375 NPC145467

Drug Structure

External Identifiers

TTD   DNC008647
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5318980
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  368.13
ALogP  -0.055
MLogP  3.11
XLogP  3.904
HDA  2
HBD  3
Rotatable Bonds  10
TPSA  96.22
RO5 Violation  0