Drug Information

Drug ID:  NPD7804
Drug Name:  
Molecular Formula:  C33H40O15
Canonical SMILES:  COc1ccc(cc1)c1oc2c(CC=C(C)C)c(OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Standard InCHI:  InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32?,33?/m0/s1
Standard InCHIKey:  TZJALUIVHRYQQB-XGYHSCOOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7804

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 NPC5319
High Similarity 0.9747 NPC257566
High Similarity 0.9747 NPC124155
High Similarity 0.9747 NPC179198
High Similarity 0.9747 NPC66087
High Similarity 0.9747 NPC278419
High Similarity 0.9684 NPC44947
High Similarity 0.9684 NPC240306
High Similarity 0.9684 NPC131745
High Similarity 0.9684 NPC259834
High Similarity 0.9625 NPC142142
High Similarity 0.9625 NPC476470
High Similarity 0.9625 NPC256188
High Similarity 0.9625 NPC477613
High Similarity 0.9625 NPC189564
High Similarity 0.9625 NPC186816
High Similarity 0.9625 NPC203145
High Similarity 0.9625 NPC11432
High Similarity 0.9625 NPC32641
High Similarity 0.9625 NPC12013
High Similarity 0.9625 NPC221342
High Similarity 0.9623 NPC183672
High Similarity 0.962 NPC476215
High Similarity 0.962 NPC265885
High Similarity 0.962 NPC139320
High Similarity 0.962 NPC215710
High Similarity 0.962 NPC181465
High Similarity 0.962 NPC249281
High Similarity 0.962 NPC473438
High Similarity 0.962 NPC163242
High Similarity 0.962 NPC246943
High Similarity 0.962 NPC47923
High Similarity 0.962 NPC116458
High Similarity 0.962 NPC276377
High Similarity 0.962 NPC173582
High Similarity 0.962 NPC253788
High Similarity 0.9563 NPC292929
High Similarity 0.9563 NPC135358
High Similarity 0.9563 NPC289667
High Similarity 0.9563 NPC76831
High Similarity 0.9563 NPC287889
High Similarity 0.956 NPC190450
High Similarity 0.9557 NPC187379
High Similarity 0.9557 NPC471079
High Similarity 0.9557 NPC470405
High Similarity 0.9557 NPC153342
High Similarity 0.9557 NPC304741
High Similarity 0.9512 NPC294629
High Similarity 0.9503 NPC64425
High Similarity 0.9497 NPC64305
High Similarity 0.9497 NPC135846
High Similarity 0.9497 NPC170052
High Similarity 0.9497 NPC303913
High Similarity 0.9497 NPC297987
High Similarity 0.9494 NPC320283
High Similarity 0.9494 NPC472459
High Similarity 0.9494 NPC111929
High Similarity 0.9494 NPC138811
High Similarity 0.9494 NPC473634
High Similarity 0.9494 NPC22062
High Similarity 0.9494 NPC41121
High Similarity 0.9448 NPC76047
High Similarity 0.9448 NPC209550
High Similarity 0.9448 NPC175429
High Similarity 0.9448 NPC138990
High Similarity 0.9448 NPC277532
High Similarity 0.9437 NPC244875
High Similarity 0.9437 NPC475382
High Similarity 0.9434 NPC136761
High Similarity 0.9434 NPC271270
High Similarity 0.9434 NPC246469
High Similarity 0.9434 NPC473623
High Similarity 0.9434 NPC142860
High Similarity 0.9434 NPC472320
High Similarity 0.9434 NPC97285
High Similarity 0.943 NPC77672
High Similarity 0.943 NPC129827
High Similarity 0.943 NPC473512
High Similarity 0.943 NPC65003
High Similarity 0.943 NPC135391
High Similarity 0.943 NPC54802
High Similarity 0.943 NPC182634
High Similarity 0.943 NPC197304
High Similarity 0.943 NPC44931
High Similarity 0.943 NPC133671
High Similarity 0.943 NPC108831
High Similarity 0.943 NPC78263
High Similarity 0.9405 NPC106700
High Similarity 0.9405 NPC75574
High Similarity 0.939 NPC474522
High Similarity 0.9379 NPC311850
High Similarity 0.9379 NPC473644
High Similarity 0.9375 NPC101636
High Similarity 0.9375 NPC85707
High Similarity 0.9375 NPC48093
High Similarity 0.9375 NPC259957
High Similarity 0.9375 NPC129217
High Similarity 0.9375 NPC159579
High Similarity 0.9375 NPC470125
High Similarity 0.9375 NPC224530
High Similarity 0.9375 NPC216496
High Similarity 0.9371 NPC73511
High Similarity 0.9367 NPC473657
High Similarity 0.9367 NPC206378
High Similarity 0.9367 NPC203500
High Similarity 0.9367 NPC307938
High Similarity 0.9367 NPC295613
High Similarity 0.9367 NPC323593
High Similarity 0.9337 NPC292019
High Similarity 0.9337 NPC48984
High Similarity 0.9337 NPC14187
High Similarity 0.9337 NPC202908
High Similarity 0.9337 NPC122467
High Similarity 0.9333 NPC25724
High Similarity 0.9333 NPC208668
High Similarity 0.9329 NPC78734
High Similarity 0.9329 NPC164704
High Similarity 0.9329 NPC470712
High Similarity 0.9329 NPC95866
High Similarity 0.9329 NPC150767
High Similarity 0.9317 NPC27942
High Similarity 0.9317 NPC150164
High Similarity 0.9317 NPC298171
High Similarity 0.9308 NPC313163
High Similarity 0.9308 NPC258035
High Similarity 0.9308 NPC156457
High Similarity 0.9308 NPC23817
High Similarity 0.9308 NPC6985
High Similarity 0.9308 NPC161749
High Similarity 0.9308 NPC197896
High Similarity 0.9304 NPC72649
High Similarity 0.9304 NPC39351
High Similarity 0.9304 NPC304745
High Similarity 0.9304 NPC470605
High Similarity 0.9304 NPC470604
High Similarity 0.9304 NPC97052
High Similarity 0.9304 NPC95090
High Similarity 0.9304 NPC470603
High Similarity 0.9304 NPC26195
High Similarity 0.9304 NPC169248
High Similarity 0.9304 NPC27408
High Similarity 0.9304 NPC111341
High Similarity 0.9294 NPC282636
High Similarity 0.9294 NPC294863
High Similarity 0.9294 NPC64755
High Similarity 0.929 NPC148710
High Similarity 0.9281 NPC251417
High Similarity 0.9281 NPC89052
High Similarity 0.9277 NPC476472
High Similarity 0.9277 NPC16194
High Similarity 0.9277 NPC220173
High Similarity 0.9277 NPC19108
High Similarity 0.9277 NPC473327
High Similarity 0.9277 NPC294815
High Similarity 0.9273 NPC217822
High Similarity 0.9273 NPC471748
High Similarity 0.9273 NPC134532
High Similarity 0.9273 NPC470716
High Similarity 0.9273 NPC470714
High Similarity 0.9273 NPC101399
High Similarity 0.9273 NPC221288
High Similarity 0.9273 NPC155877
High Similarity 0.9273 NPC33054
High Similarity 0.9273 NPC471725
High Similarity 0.9273 NPC176740
High Similarity 0.9273 NPC256760
High Similarity 0.9273 NPC11847
High Similarity 0.9273 NPC470715
High Similarity 0.9273 NPC203259
High Similarity 0.9268 NPC270578
High Similarity 0.9268 NPC52382
High Similarity 0.9264 NPC298666
High Similarity 0.9264 NPC262222
High Similarity 0.9264 NPC70441
High Similarity 0.9264 NPC68592
High Similarity 0.9259 NPC121703
High Similarity 0.9255 NPC282169
High Similarity 0.925 NPC308265
High Similarity 0.925 NPC104677
High Similarity 0.9245 NPC45165
High Similarity 0.9245 NPC170475
High Similarity 0.9241 NPC112701
High Similarity 0.9241 NPC108706
High Similarity 0.9241 NPC29763
High Similarity 0.9241 NPC87304
High Similarity 0.9241 NPC143851
High Similarity 0.9241 NPC210003
High Similarity 0.9241 NPC83283
High Similarity 0.9241 NPC326592
High Similarity 0.9241 NPC106625
High Similarity 0.9241 NPC78021
High Similarity 0.9241 NPC211158
High Similarity 0.9241 NPC109594
High Similarity 0.9241 NPC268193
High Similarity 0.9241 NPC268950
High Similarity 0.9241 NPC39360
High Similarity 0.9226 NPC192539
High Similarity 0.9222 NPC255799
High Similarity 0.9222 NPC219043
High Similarity 0.9222 NPC471669

Drug Structure

External Identifiers

TTD   DNC008644
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   45358132
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  676.24
ALogP  -3.3928
MLogP  3.44
XLogP  1.764
HDA  11
HBD  8
Rotatable Bonds  21
TPSA  234.29
RO5 Violation  2