Drug Information

Drug ID:  NPD8443
Drug Name:  
Molecular Formula:  C45H62O8
Canonical SMILES:  CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(c(c1O)C1CC(Oc2c1ccc(c2)O)c1ccc(cc1)O)O
Standard InCHI:  InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3
Standard InCHIKey:  CEJAYJCUSZHYDS-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8443

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 0.9796 NPC178484
High Similarity 0.9603 NPC1796
High Similarity 0.9603 NPC257166
High Similarity 0.9539 NPC51247
High Similarity 0.9539 NPC15815
High Similarity 0.9533 NPC121568
High Similarity 0.9477 NPC98023
High Similarity 0.9477 NPC42965
High Similarity 0.9477 NPC195136
High Similarity 0.9477 NPC226462
High Similarity 0.947 NPC37253
High Similarity 0.947 NPC79375
High Similarity 0.9456 NPC470133
High Similarity 0.9456 NPC470131
High Similarity 0.9456 NPC470132
High Similarity 0.9456 NPC109183
High Similarity 0.9456 NPC228779
High Similarity 0.9456 NPC473078
High Similarity 0.9456 NPC470134
High Similarity 0.9412 NPC105584
High Similarity 0.94 NPC78835
High Similarity 0.94 NPC317715
High Similarity 0.94 NPC148945
High Similarity 0.94 NPC204561
High Similarity 0.94 NPC309512
High Similarity 0.94 NPC316960
High Similarity 0.9396 NPC473016
High Similarity 0.9388 NPC235217
High Similarity 0.9388 NPC271288
High Similarity 0.9388 NPC470135
High Similarity 0.9388 NPC39045
High Similarity 0.9388 NPC470136
High Similarity 0.9388 NPC473014
High Similarity 0.9355 NPC473012
High Similarity 0.9351 NPC121647
High Similarity 0.9346 NPC208258
High Similarity 0.9346 NPC475184
High Similarity 0.9346 NPC318527
High Similarity 0.9346 NPC323627
High Similarity 0.9346 NPC324358
High Similarity 0.9346 NPC322459
High Similarity 0.9338 NPC43345
High Similarity 0.9338 NPC115601
High Similarity 0.9338 NPC78324
High Similarity 0.9338 NPC208011
High Similarity 0.9338 NPC39154
High Similarity 0.9329 NPC145467
High Similarity 0.9324 NPC285630
High Similarity 0.9324 NPC127059
High Similarity 0.932 NPC278249
High Similarity 0.932 NPC125894
High Similarity 0.932 NPC85162
High Similarity 0.932 NPC81697
High Similarity 0.932 NPC185276
High Similarity 0.932 NPC77794
High Similarity 0.932 NPC107177
High Similarity 0.932 NPC223812
High Similarity 0.9295 NPC473009
High Similarity 0.929 NPC301256
High Similarity 0.929 NPC312273
High Similarity 0.9281 NPC69531
High Similarity 0.9281 NPC32867
High Similarity 0.9272 NPC476552
High Similarity 0.9272 NPC476553
High Similarity 0.9272 NPC476551
High Similarity 0.9267 NPC3642
High Similarity 0.9262 NPC308200
High Similarity 0.9262 NPC10990
High Similarity 0.9262 NPC296998
High Similarity 0.9262 NPC283234
High Similarity 0.9262 NPC261271
High Similarity 0.9262 NPC473077
High Similarity 0.9262 NPC475348
High Similarity 0.9262 NPC300988
High Similarity 0.9257 NPC473013
High Similarity 0.9257 NPC131568
High Similarity 0.9257 NPC236766
High Similarity 0.9257 NPC131579
High Similarity 0.9257 NPC473015
High Similarity 0.9257 NPC197252
High Similarity 0.9252 NPC125855
High Similarity 0.9252 NPC223500
High Similarity 0.9252 NPC324134
High Similarity 0.9252 NPC166934
High Similarity 0.9252 NPC306829
High Similarity 0.9252 NPC1089
High Similarity 0.9252 NPC37496
High Similarity 0.9252 NPC40833
High Similarity 0.9252 NPC324436
High Similarity 0.9252 NPC76338
High Similarity 0.9252 NPC32739
High Similarity 0.9252 NPC328164
High Similarity 0.9252 NPC194432
High Similarity 0.9252 NPC265040
High Similarity 0.9252 NPC76372
High Similarity 0.9252 NPC161506
High Similarity 0.9252 NPC148757
High Similarity 0.9252 NPC296917
High Similarity 0.9252 NPC228504
High Similarity 0.9252 NPC10937
High Similarity 0.9252 NPC78
High Similarity 0.9252 NPC66515
High Similarity 0.9252 NPC182852
High Similarity 0.9252 NPC177354
High Similarity 0.9252 NPC166482
High Similarity 0.9252 NPC220998
High Similarity 0.9252 NPC64915
High Similarity 0.9252 NPC167624
High Similarity 0.9252 NPC107572
High Similarity 0.9252 NPC227579
High Similarity 0.9236 NPC473010
High Similarity 0.9221 NPC271741
High Similarity 0.9221 NPC287789
High Similarity 0.9216 NPC134171
High Similarity 0.9216 NPC66441
High Similarity 0.9216 NPC300668
High Similarity 0.9216 NPC182555
High Similarity 0.9211 NPC174086
High Similarity 0.9205 NPC29777
High Similarity 0.9205 NPC471115
High Similarity 0.92 NPC152233
High Similarity 0.92 NPC160821
High Similarity 0.92 NPC122894
High Similarity 0.92 NPC132592
High Similarity 0.92 NPC39195
High Similarity 0.9195 NPC472629
High Similarity 0.9195 NPC67805
High Similarity 0.9195 NPC476153
High Similarity 0.9195 NPC176229
High Similarity 0.9195 NPC142405
High Similarity 0.9195 NPC477955
High Similarity 0.9195 NPC215885
High Similarity 0.9195 NPC476088
High Similarity 0.9195 NPC475052
High Similarity 0.9195 NPC214774
High Similarity 0.9195 NPC111786
High Similarity 0.9195 NPC312973
High Similarity 0.9195 NPC20488
High Similarity 0.9195 NPC88964
High Similarity 0.9195 NPC2416
High Similarity 0.9195 NPC301276
High Similarity 0.9195 NPC267375
High Similarity 0.9195 NPC54577
High Similarity 0.9195 NPC246948
High Similarity 0.9195 NPC83357
High Similarity 0.9195 NPC195621
High Similarity 0.9195 NPC470647
High Similarity 0.9195 NPC474161
High Similarity 0.9189 NPC310130
High Similarity 0.9189 NPC91560
High Similarity 0.9189 NPC221432
High Similarity 0.9189 NPC257097
High Similarity 0.9189 NPC175504
High Similarity 0.9189 NPC164980
High Similarity 0.9189 NPC149026
High Similarity 0.9189 NPC478086
High Similarity 0.9189 NPC150408
High Similarity 0.9189 NPC75049
High Similarity 0.9189 NPC143896
High Similarity 0.9189 NPC316816
High Similarity 0.9189 NPC39329
High Similarity 0.9189 NPC169591
High Similarity 0.9189 NPC214166
High Similarity 0.9189 NPC68104
High Similarity 0.9184 NPC96408
High Similarity 0.9184 NPC312391
High Similarity 0.9184 NPC213322
High Similarity 0.9184 NPC324386
High Similarity 0.9184 NPC279650
High Similarity 0.9184 NPC156190
High Similarity 0.9184 NPC248372
High Similarity 0.9184 NPC110038
High Similarity 0.9184 NPC166689
High Similarity 0.9184 NPC17170
High Similarity 0.9184 NPC4743
High Similarity 0.9184 NPC258630
High Similarity 0.9177 NPC251336
High Similarity 0.9161 NPC51760
High Similarity 0.9161 NPC295090
High Similarity 0.9156 NPC61112
High Similarity 0.9156 NPC56049
High Similarity 0.9156 NPC198489
High Similarity 0.9156 NPC54830
High Similarity 0.915 NPC324447
High Similarity 0.9145 NPC312549
High Similarity 0.9145 NPC209142
High Similarity 0.9139 NPC214493
High Similarity 0.9139 NPC471114
High Similarity 0.9139 NPC132345
High Similarity 0.9133 NPC23728
High Similarity 0.9133 NPC110303
High Similarity 0.9128 NPC124780
High Similarity 0.9128 NPC110776
High Similarity 0.9128 NPC319752
High Similarity 0.9128 NPC209040
High Similarity 0.9128 NPC311144
High Similarity 0.9128 NPC271590
High Similarity 0.9128 NPC470890
High Similarity 0.9128 NPC194949
High Similarity 0.9128 NPC87486

Drug Structure

External Identifiers

TTD   DNC009284
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9853400
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  730.44
ALogP  -7.9207
MLogP  5.53
XLogP  13.661
HDA  2
HBD  5
Rotatable Bonds  31
TPSA  144.52
RO5 Violation  2