Drug Information

Drug ID:  NPD7096
Drug Name:  
Molecular Formula:  C28H36O7
Canonical SMILES:  CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1OC(CC2)C(=O)O
Standard InCHI:  InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
Standard InCHIKey:  ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7096

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 0.9467 NPC293286
High Similarity 0.94 NPC35567
High Similarity 0.94 NPC138288
High Similarity 0.94 NPC171651
High Similarity 0.94 NPC243171
High Similarity 0.9333 NPC319910
High Similarity 0.9333 NPC254412
High Similarity 0.9333 NPC262038
High Similarity 0.9333 NPC278476
High Similarity 0.9333 NPC295650
High Similarity 0.9333 NPC262039
High Similarity 0.9329 NPC477941
High Similarity 0.9272 NPC477957
High Similarity 0.9272 NPC217149
High Similarity 0.9272 NPC216035
High Similarity 0.9267 NPC105136
High Similarity 0.9216 NPC215917
High Similarity 0.9216 NPC20530
High Similarity 0.9216 NPC10754
High Similarity 0.9211 NPC311579
High Similarity 0.9211 NPC209760
High Similarity 0.9211 NPC100134
High Similarity 0.9211 NPC236756
High Similarity 0.9205 NPC471677
High Similarity 0.9205 NPC472580
High Similarity 0.9205 NPC472422
High Similarity 0.9205 NPC472420
High Similarity 0.9205 NPC471676
High Similarity 0.9205 NPC263384
High Similarity 0.9205 NPC244577
High Similarity 0.92 NPC472628
High Similarity 0.9189 NPC236766
High Similarity 0.9189 NPC197252
High Similarity 0.9161 NPC306978
High Similarity 0.915 NPC477958
High Similarity 0.915 NPC207809
High Similarity 0.915 NPC304745
High Similarity 0.915 NPC111341
High Similarity 0.915 NPC217706
High Similarity 0.915 NPC48579
High Similarity 0.915 NPC259710
High Similarity 0.915 NPC304207
High Similarity 0.9145 NPC256141
High Similarity 0.9145 NPC210597
High Similarity 0.9145 NPC473996
High Similarity 0.9139 NPC180351
High Similarity 0.9122 NPC68104
High Similarity 0.9122 NPC39329
High Similarity 0.9122 NPC221432
High Similarity 0.9122 NPC257097
High Similarity 0.9122 NPC310130
High Similarity 0.9122 NPC169591
High Similarity 0.9122 NPC164980
High Similarity 0.9122 NPC149026
High Similarity 0.9122 NPC185276
High Similarity 0.9122 NPC175504
High Similarity 0.9122 NPC143896
High Similarity 0.9122 NPC91560
High Similarity 0.9122 NPC150408
High Similarity 0.9122 NPC75049
High Similarity 0.9103 NPC112418
High Similarity 0.9091 NPC471787
High Similarity 0.9085 NPC244250
High Similarity 0.9085 NPC20907
High Similarity 0.9085 NPC268193
High Similarity 0.9085 NPC7989
High Similarity 0.9085 NPC248793
High Similarity 0.9085 NPC472583
High Similarity 0.9085 NPC223701
High Similarity 0.9085 NPC180301
High Similarity 0.9085 NPC88983
High Similarity 0.9079 NPC471229
High Similarity 0.9079 NPC472636
High Similarity 0.9073 NPC164299
High Similarity 0.9073 NPC89442
High Similarity 0.9067 NPC122828
High Similarity 0.9067 NPC211466
High Similarity 0.9067 NPC44721
High Similarity 0.9067 NPC472918
High Similarity 0.9067 NPC476182
High Similarity 0.9067 NPC176869
High Similarity 0.9067 NPC129650
High Similarity 0.9067 NPC471285
High Similarity 0.9067 NPC472627
High Similarity 0.9067 NPC40086
High Similarity 0.9067 NPC3779
High Similarity 0.906 NPC473015
High Similarity 0.906 NPC124780
High Similarity 0.906 NPC235217
High Similarity 0.906 NPC473014
High Similarity 0.906 NPC209040
High Similarity 0.906 NPC87486
High Similarity 0.906 NPC171656
High Similarity 0.906 NPC473013
High Similarity 0.9054 NPC324134
High Similarity 0.9054 NPC296917
High Similarity 0.9054 NPC64915
High Similarity 0.9054 NPC166934
High Similarity 0.9054 NPC78
High Similarity 0.9054 NPC161506
High Similarity 0.9054 NPC166482
High Similarity 0.9054 NPC37496
High Similarity 0.9054 NPC1089
High Similarity 0.9054 NPC148757
High Similarity 0.9054 NPC167624
High Similarity 0.9054 NPC107572
High Similarity 0.9054 NPC76338
High Similarity 0.9054 NPC220998
High Similarity 0.9054 NPC76372
High Similarity 0.9054 NPC32739
High Similarity 0.9054 NPC265040
High Similarity 0.9054 NPC177354
High Similarity 0.9054 NPC147145
High Similarity 0.9054 NPC227579
High Similarity 0.9054 NPC194432
High Similarity 0.9054 NPC324436
High Similarity 0.9054 NPC223500
High Similarity 0.9054 NPC66515
High Similarity 0.9054 NPC10937
High Similarity 0.9054 NPC182852
High Similarity 0.9054 NPC228504
High Similarity 0.9054 NPC306829
High Similarity 0.9054 NPC40833
High Similarity 0.9054 NPC328164
High Similarity 0.9054 NPC125855
High Similarity 0.9045 NPC471745
High Similarity 0.9038 NPC471744
High Similarity 0.9032 NPC161650
High Similarity 0.9026 NPC471116
High Similarity 0.9026 NPC108937
High Similarity 0.9026 NPC477530
High Similarity 0.9026 NPC476169
High Similarity 0.9026 NPC279218
High Similarity 0.902 NPC244583
High Similarity 0.902 NPC285623
High Similarity 0.902 NPC56232
High Similarity 0.902 NPC475790
High Similarity 0.902 NPC161881
High Similarity 0.902 NPC10807
High Similarity 0.902 NPC327269
High Similarity 0.902 NPC150123
High Similarity 0.902 NPC31627
High Similarity 0.902 NPC476238
High Similarity 0.9013 NPC472421
High Similarity 0.9013 NPC61258
High Similarity 0.9013 NPC267117
High Similarity 0.9007 NPC132592
High Similarity 0.9007 NPC211811
High Similarity 0.9007 NPC160821
High Similarity 0.9 NPC306488
High Similarity 0.9 NPC5820
High Similarity 0.9 NPC474302
High Similarity 0.9 NPC148011
High Similarity 0.9 NPC127059
High Similarity 0.9 NPC178343
High Similarity 0.9 NPC1940
High Similarity 0.9 NPC472629
High Similarity 0.9 NPC285630
High Similarity 0.9 NPC229190
High Similarity 0.8993 NPC107177
High Similarity 0.8993 NPC166138
High Similarity 0.8993 NPC214166
High Similarity 0.8993 NPC81697
High Similarity 0.8993 NPC106985
High Similarity 0.8993 NPC223812
High Similarity 0.8993 NPC278249
High Similarity 0.8993 NPC125894
High Similarity 0.8993 NPC85162
High Similarity 0.8993 NPC478086
High Similarity 0.8993 NPC316816
High Similarity 0.8993 NPC77794
High Similarity 0.8993 NPC18585
High Similarity 0.8987 NPC179198
High Similarity 0.8987 NPC66087
High Similarity 0.8987 NPC278419
High Similarity 0.8986 NPC156190
High Similarity 0.8986 NPC248372
High Similarity 0.8986 NPC110038
High Similarity 0.8986 NPC17170
High Similarity 0.8986 NPC166689
High Similarity 0.8986 NPC4743
High Similarity 0.8986 NPC96408
High Similarity 0.8986 NPC312391
High Similarity 0.8986 NPC258630
High Similarity 0.8986 NPC324386
High Similarity 0.8986 NPC213322
High Similarity 0.8986 NPC3188
High Similarity 0.8986 NPC279650
High Similarity 0.8981 NPC97812
High Similarity 0.8981 NPC92589
High Similarity 0.898 NPC11566
High Similarity 0.8974 NPC22192
High Similarity 0.8974 NPC43761
High Similarity 0.8973 NPC259685
High Similarity 0.8968 NPC78554
High Similarity 0.8968 NPC109967
High Similarity 0.8968 NPC78492
High Similarity 0.8968 NPC474609
High Similarity 0.8968 NPC469936
High Similarity 0.8968 NPC321372

Drug Structure

External Identifiers

TTD   DIB007307; DCL000070
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   114999
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  484.25
ALogP  -2.0039
MLogP  3.77
XLogP  5.646
HDA  3
HBD  1
Rotatable Bonds  18
TPSA  91.29
RO5 Violation  2