Drug Information

Drug ID:  NPD7782
Drug Name:  
Molecular Formula:  C33H35NO13
Canonical SMILES:  COC1C(N)C(OC(C1O)C)OC1C(OC(C(C1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C
Standard InCHI:  InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3
Standard InCHIKey:  MGQRRMONVLMKJL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7782

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 0.9037 NPC241847
High Similarity 0.8854 NPC316412
High Similarity 0.8854 NPC315351
High Similarity 0.8763 NPC314738
High Similarity 0.8763 NPC109403
High Similarity 0.8763 NPC261012
High Similarity 0.8614 NPC315253
High Similarity 0.8526 NPC245059
High Similarity 0.8526 NPC84494
High Similarity 0.851 NPC252156
Intermediate Similarity 0.8482 NPC470452
Intermediate Similarity 0.8482 NPC470448
Intermediate Similarity 0.8482 NPC470453
Intermediate Similarity 0.8482 NPC164047
Intermediate Similarity 0.8429 NPC58538
Intermediate Similarity 0.8404 NPC313304
Intermediate Similarity 0.8394 NPC292706
Intermediate Similarity 0.8394 NPC224557
Intermediate Similarity 0.8392 NPC131405
Intermediate Similarity 0.8385 NPC475161
Intermediate Similarity 0.8385 NPC477860
Intermediate Similarity 0.8368 NPC470454
Intermediate Similarity 0.8368 NPC199533
Intermediate Similarity 0.8368 NPC63105
Intermediate Similarity 0.8366 NPC315889
Intermediate Similarity 0.8351 NPC87583
Intermediate Similarity 0.8333 NPC470198
Intermediate Similarity 0.8333 NPC316274
Intermediate Similarity 0.8333 NPC470195
Intermediate Similarity 0.8333 NPC282474
Intermediate Similarity 0.8333 NPC42286
Intermediate Similarity 0.8333 NPC470197
Intermediate Similarity 0.8333 NPC470193
Intermediate Similarity 0.8333 NPC314687
Intermediate Similarity 0.8333 NPC470200
Intermediate Similarity 0.8333 NPC470194
Intermediate Similarity 0.8333 NPC470196
Intermediate Similarity 0.8325 NPC289876
Intermediate Similarity 0.8325 NPC102053
Intermediate Similarity 0.8308 NPC314941
Intermediate Similarity 0.8291 NPC313274
Intermediate Similarity 0.829 NPC85316
Intermediate Similarity 0.829 NPC197357
Intermediate Similarity 0.8289 NPC99216
Intermediate Similarity 0.8256 NPC473686
Intermediate Similarity 0.8256 NPC475352
Intermediate Similarity 0.8256 NPC229817
Intermediate Similarity 0.8256 NPC475220
Intermediate Similarity 0.8256 NPC221140
Intermediate Similarity 0.8247 NPC473717
Intermediate Similarity 0.8247 NPC293227
Intermediate Similarity 0.8247 NPC475662
Intermediate Similarity 0.8247 NPC473631
Intermediate Similarity 0.8238 NPC114257
Intermediate Similarity 0.8238 NPC277710
Intermediate Similarity 0.8238 NPC153578
Intermediate Similarity 0.8238 NPC299149
Intermediate Similarity 0.8235 NPC17432
Intermediate Similarity 0.8232 NPC314459
Intermediate Similarity 0.8232 NPC470199
Intermediate Similarity 0.8229 NPC46958
Intermediate Similarity 0.8229 NPC475246
Intermediate Similarity 0.8223 NPC314672
Intermediate Similarity 0.822 NPC213052
Intermediate Similarity 0.822 NPC85368
Intermediate Similarity 0.822 NPC203751
Intermediate Similarity 0.8211 NPC298778
Intermediate Similarity 0.8201 NPC249977
Intermediate Similarity 0.8182 NPC264302
Intermediate Similarity 0.8182 NPC48474
Intermediate Similarity 0.8177 NPC3718
Intermediate Similarity 0.8177 NPC314946
Intermediate Similarity 0.8177 NPC68381
Intermediate Similarity 0.8168 NPC9002
Intermediate Similarity 0.8168 NPC315619
Intermediate Similarity 0.8168 NPC288152
Intermediate Similarity 0.8168 NPC257011
Intermediate Similarity 0.8168 NPC137871
Intermediate Similarity 0.8135 NPC314489
Intermediate Similarity 0.8135 NPC232818
Intermediate Similarity 0.8135 NPC198893
Intermediate Similarity 0.8122 NPC105591
Intermediate Similarity 0.8115 NPC199079
Intermediate Similarity 0.8115 NPC210808
Intermediate Similarity 0.81 NPC477082
Intermediate Similarity 0.8095 NPC7752
Intermediate Similarity 0.8085 NPC216752
Intermediate Similarity 0.8083 NPC470667
Intermediate Similarity 0.8083 NPC474345
Intermediate Similarity 0.8081 NPC477081
Intermediate Similarity 0.8081 NPC477083
Intermediate Similarity 0.8081 NPC473618
Intermediate Similarity 0.8075 NPC328093
Intermediate Similarity 0.8073 NPC111536
Intermediate Similarity 0.8073 NPC271385
Intermediate Similarity 0.8073 NPC5029
Intermediate Similarity 0.8073 NPC30432
Intermediate Similarity 0.8073 NPC76128
Intermediate Similarity 0.8063 NPC259905
Intermediate Similarity 0.8063 NPC246274
Intermediate Similarity 0.8061 NPC476203
Intermediate Similarity 0.8053 NPC70441
Intermediate Similarity 0.8053 NPC178851
Intermediate Similarity 0.8041 NPC76112
Intermediate Similarity 0.8041 NPC475233
Intermediate Similarity 0.8041 NPC170018
Intermediate Similarity 0.8041 NPC92403
Intermediate Similarity 0.8041 NPC66820
Intermediate Similarity 0.804 NPC472724
Intermediate Similarity 0.804 NPC31208
Intermediate Similarity 0.804 NPC160543
Intermediate Similarity 0.804 NPC187632
Intermediate Similarity 0.804 NPC472720
Intermediate Similarity 0.804 NPC472721
Intermediate Similarity 0.804 NPC93065
Intermediate Similarity 0.804 NPC469652
Intermediate Similarity 0.8031 NPC168789
Intermediate Similarity 0.803 NPC179947
Intermediate Similarity 0.803 NPC174140
Intermediate Similarity 0.8021 NPC76047
Intermediate Similarity 0.8021 NPC241874
Intermediate Similarity 0.8021 NPC52598
Intermediate Similarity 0.801 NPC53680
Intermediate Similarity 0.801 NPC208797
Intermediate Similarity 0.8 NPC472387
Intermediate Similarity 0.8 NPC178281
Intermediate Similarity 0.799 NPC205721
Intermediate Similarity 0.799 NPC290289
Intermediate Similarity 0.799 NPC240200
Intermediate Similarity 0.799 NPC186800
Intermediate Similarity 0.799 NPC223735
Intermediate Similarity 0.799 NPC223534
Intermediate Similarity 0.799 NPC158214
Intermediate Similarity 0.799 NPC307754
Intermediate Similarity 0.798 NPC316164
Intermediate Similarity 0.798 NPC261623
Intermediate Similarity 0.798 NPC111490
Intermediate Similarity 0.7979 NPC183441
Intermediate Similarity 0.797 NPC321916
Intermediate Similarity 0.7969 NPC222455
Intermediate Similarity 0.7969 NPC473202
Intermediate Similarity 0.7959 NPC275690
Intermediate Similarity 0.7959 NPC161609
Intermediate Similarity 0.7949 NPC312630
Intermediate Similarity 0.7949 NPC67629
Intermediate Similarity 0.7949 NPC176246
Intermediate Similarity 0.7949 NPC79736
Intermediate Similarity 0.7949 NPC324220
Intermediate Similarity 0.794 NPC65489
Intermediate Similarity 0.794 NPC469649
Intermediate Similarity 0.794 NPC260521
Intermediate Similarity 0.7938 NPC472054
Intermediate Similarity 0.7938 NPC98776
Intermediate Similarity 0.7938 NPC199357
Intermediate Similarity 0.7931 NPC133775
Intermediate Similarity 0.7929 NPC231254
Intermediate Similarity 0.7929 NPC318119
Intermediate Similarity 0.7929 NPC75574
Intermediate Similarity 0.7929 NPC114120
Intermediate Similarity 0.7929 NPC167045
Intermediate Similarity 0.7929 NPC49690
Intermediate Similarity 0.7927 NPC251144
Intermediate Similarity 0.7927 NPC241387
Intermediate Similarity 0.7919 NPC208069
Intermediate Similarity 0.7917 NPC63470
Intermediate Similarity 0.7917 NPC298847
Intermediate Similarity 0.791 NPC321046
Intermediate Similarity 0.791 NPC40078
Intermediate Similarity 0.791 NPC471091
Intermediate Similarity 0.791 NPC97924
Intermediate Similarity 0.7908 NPC477683
Intermediate Similarity 0.7908 NPC476620
Intermediate Similarity 0.7908 NPC476622
Intermediate Similarity 0.7908 NPC476618
Intermediate Similarity 0.7908 NPC476621
Intermediate Similarity 0.7908 NPC267549
Intermediate Similarity 0.7908 NPC476619
Intermediate Similarity 0.7908 NPC477682
Intermediate Similarity 0.7908 NPC476623
Intermediate Similarity 0.7897 NPC102028
Intermediate Similarity 0.7895 NPC212099
Intermediate Similarity 0.7895 NPC101116
Intermediate Similarity 0.7895 NPC278329
Intermediate Similarity 0.7895 NPC190450
Intermediate Similarity 0.7895 NPC146837
Intermediate Similarity 0.7889 NPC469650
Intermediate Similarity 0.7887 NPC472386
Intermediate Similarity 0.7887 NPC301683
Intermediate Similarity 0.7887 NPC267254
Intermediate Similarity 0.7879 NPC473883
Intermediate Similarity 0.7879 NPC313452
Intermediate Similarity 0.7879 NPC129533
Intermediate Similarity 0.7879 NPC123259
Intermediate Similarity 0.7874 NPC314596
Intermediate Similarity 0.7872 NPC206641
Intermediate Similarity 0.7872 NPC177742
Intermediate Similarity 0.7872 NPC208651
Intermediate Similarity 0.7868 NPC212290
Intermediate Similarity 0.7865 NPC298666
Intermediate Similarity 0.7865 NPC262222

Drug Structure

External Identifiers

TTD   DCL000521
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5384876
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  653.21
ALogP  -2.6307
MLogP  3.55
XLogP  1.703
HDA  10
HBD  5
Rotatable Bonds  15
TPSA  205.69
RO5 Violation  0