Drug Information

Drug ID:  NPD7698
Drug Name:  
Molecular Formula:  C32H37NO12
Canonical SMILES:  OCC(=O)[C@@]1(O)CC(O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O[C@@H]2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:  InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19?,21+,22-,31+,32-/m0/s1
Standard InCHIKey:  KMSKQZKKOZQFFG-YHKVCKOMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7698

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 0.9724 NPC109403
High Similarity 0.9724 NPC314738
High Similarity 0.9724 NPC261012
High Similarity 0.9613 NPC315351
High Similarity 0.9613 NPC316412
High Similarity 0.8989 NPC313274
High Similarity 0.8958 NPC315889
High Similarity 0.8901 NPC314941
High Similarity 0.8836 NPC42286
High Similarity 0.8731 NPC315253
High Similarity 0.8594 NPC108487
High Similarity 0.8556 NPC313452
High Similarity 0.8548 NPC58538
High Similarity 0.8541 NPC102053
High Similarity 0.8529 NPC252156
High Similarity 0.8525 NPC478021
High Similarity 0.8508 NPC478020
High Similarity 0.8508 NPC478022
High Similarity 0.8503 NPC315221
Intermediate Similarity 0.8497 NPC133775
Intermediate Similarity 0.8478 NPC294501
Intermediate Similarity 0.8466 NPC87583
Intermediate Similarity 0.8441 NPC289876
Intermediate Similarity 0.8441 NPC475246
Intermediate Similarity 0.8441 NPC46958
Intermediate Similarity 0.8432 NPC203751
Intermediate Similarity 0.8429 NPC314672
Intermediate Similarity 0.8413 NPC292706
Intermediate Similarity 0.8413 NPC224557
Intermediate Similarity 0.8404 NPC477860
Intermediate Similarity 0.8404 NPC475161
Intermediate Similarity 0.8389 NPC284495
Intermediate Similarity 0.8387 NPC70862
Intermediate Similarity 0.8387 NPC3718
Intermediate Similarity 0.8387 NPC19056
Intermediate Similarity 0.8387 NPC470583
Intermediate Similarity 0.8378 NPC183441
Intermediate Similarity 0.837 NPC175477
Intermediate Similarity 0.8351 NPC299149
Intermediate Similarity 0.8351 NPC72783
Intermediate Similarity 0.8351 NPC277710
Intermediate Similarity 0.8351 NPC153578
Intermediate Similarity 0.8351 NPC114257
Intermediate Similarity 0.8333 NPC85368
Intermediate Similarity 0.8316 NPC131405
Intermediate Similarity 0.8307 NPC197357
Intermediate Similarity 0.8307 NPC85316
Intermediate Similarity 0.8298 NPC266513
Intermediate Similarity 0.8298 NPC470581
Intermediate Similarity 0.8298 NPC115447
Intermediate Similarity 0.8298 NPC470582
Intermediate Similarity 0.828 NPC76128
Intermediate Similarity 0.828 NPC315619
Intermediate Similarity 0.828 NPC270027
Intermediate Similarity 0.828 NPC30432
Intermediate Similarity 0.828 NPC271385
Intermediate Similarity 0.828 NPC111536
Intermediate Similarity 0.828 NPC5029
Intermediate Similarity 0.827 NPC246274
Intermediate Similarity 0.8254 NPC283980
Intermediate Similarity 0.8254 NPC187441
Intermediate Similarity 0.8245 NPC176246
Intermediate Similarity 0.8245 NPC475233
Intermediate Similarity 0.8235 NPC65118
Intermediate Similarity 0.8226 NPC470580
Intermediate Similarity 0.8216 NPC63470
Intermediate Similarity 0.8201 NPC83331
Intermediate Similarity 0.8197 NPC212099
Intermediate Similarity 0.8197 NPC278329
Intermediate Similarity 0.8197 NPC146837
Intermediate Similarity 0.8197 NPC101116
Intermediate Similarity 0.8191 NPC186800
Intermediate Similarity 0.8191 NPC470667
Intermediate Similarity 0.8191 NPC68381
Intermediate Similarity 0.8177 NPC241847
Intermediate Similarity 0.8172 NPC222455
Intermediate Similarity 0.8163 NPC314687
Intermediate Similarity 0.8158 NPC84494
Intermediate Similarity 0.8158 NPC245059
Intermediate Similarity 0.8154 NPC314459
Intermediate Similarity 0.8154 NPC470199
Intermediate Similarity 0.8148 NPC198893
Intermediate Similarity 0.8148 NPC314489
Intermediate Similarity 0.8148 NPC232818
Intermediate Similarity 0.8138 NPC472054
Intermediate Similarity 0.8138 NPC470438
Intermediate Similarity 0.8138 NPC470335
Intermediate Similarity 0.8138 NPC470336
Intermediate Similarity 0.8138 NPC213052
Intermediate Similarity 0.8138 NPC98776
Intermediate Similarity 0.8138 NPC199357
Intermediate Similarity 0.8135 NPC105591
Intermediate Similarity 0.8132 NPC53139
Intermediate Similarity 0.8118 NPC103633
Intermediate Similarity 0.8115 NPC208069
Intermediate Similarity 0.8115 NPC470452
Intermediate Similarity 0.8115 NPC470448
Intermediate Similarity 0.8115 NPC470453
Intermediate Similarity 0.8115 NPC164047
Intermediate Similarity 0.8108 NPC470735
Intermediate Similarity 0.8108 NPC329647
Intermediate Similarity 0.8108 NPC178281
Intermediate Similarity 0.8103 NPC48474
Intermediate Similarity 0.81 NPC314946
Intermediate Similarity 0.8095 NPC223735
Intermediate Similarity 0.8095 NPC307754
Intermediate Similarity 0.8093 NPC205721
Intermediate Similarity 0.8083 NPC221140
Intermediate Similarity 0.8083 NPC475352
Intermediate Similarity 0.8083 NPC229817
Intermediate Similarity 0.8083 NPC473686
Intermediate Similarity 0.8083 NPC475220
Intermediate Similarity 0.8081 NPC316164
Intermediate Similarity 0.8075 NPC137460
Intermediate Similarity 0.8073 NPC478001
Intermediate Similarity 0.8073 NPC293227
Intermediate Similarity 0.8073 NPC473717
Intermediate Similarity 0.8073 NPC473631
Intermediate Similarity 0.8073 NPC329790
Intermediate Similarity 0.8073 NPC475662
Intermediate Similarity 0.8071 NPC470200
Intermediate Similarity 0.8071 NPC470194
Intermediate Similarity 0.8071 NPC470195
Intermediate Similarity 0.8071 NPC470193
Intermediate Similarity 0.8071 NPC316274
Intermediate Similarity 0.8071 NPC470197
Intermediate Similarity 0.8071 NPC470196
Intermediate Similarity 0.8071 NPC282474
Intermediate Similarity 0.8071 NPC470198
Intermediate Similarity 0.8063 NPC212290
Intermediate Similarity 0.8053 NPC76112
Intermediate Similarity 0.8053 NPC92403
Intermediate Similarity 0.8053 NPC66820
Intermediate Similarity 0.8053 NPC170018
Intermediate Similarity 0.8032 NPC298778
Intermediate Similarity 0.8011 NPC478026
Intermediate Similarity 0.8011 NPC297404
Intermediate Similarity 0.8011 NPC11608
Intermediate Similarity 0.801 NPC264302
Intermediate Similarity 0.8 NPC146803
Intermediate Similarity 0.8 NPC199533
Intermediate Similarity 0.8 NPC470454
Intermediate Similarity 0.8 NPC97637
Intermediate Similarity 0.8 NPC63105
Intermediate Similarity 0.8 NPC216752
Intermediate Similarity 0.8 NPC187934
Intermediate Similarity 0.7989 NPC477836
Intermediate Similarity 0.7979 NPC259905
Intermediate Similarity 0.7979 NPC5319
Intermediate Similarity 0.7979 NPC476203
Intermediate Similarity 0.7978 NPC206641
Intermediate Similarity 0.7978 NPC208651
Intermediate Similarity 0.797 NPC314596
Intermediate Similarity 0.7968 NPC178851
Intermediate Similarity 0.7968 NPC70441
Intermediate Similarity 0.7958 NPC272656
Intermediate Similarity 0.7957 NPC17432
Intermediate Similarity 0.7947 NPC154986
Intermediate Similarity 0.7947 NPC168789
Intermediate Similarity 0.7946 NPC472261
Intermediate Similarity 0.7938 NPC148710
Intermediate Similarity 0.7937 NPC241874
Intermediate Similarity 0.7933 NPC313582
Intermediate Similarity 0.7926 NPC105414
Intermediate Similarity 0.7926 NPC324522
Intermediate Similarity 0.7926 NPC225419
Intermediate Similarity 0.7926 NPC470341
Intermediate Similarity 0.7926 NPC234497
Intermediate Similarity 0.7926 NPC472058
Intermediate Similarity 0.7919 NPC321046
Intermediate Similarity 0.7917 NPC477682
Intermediate Similarity 0.7917 NPC478000
Intermediate Similarity 0.7917 NPC470334
Intermediate Similarity 0.7917 NPC477683
Intermediate Similarity 0.7914 NPC280923
Intermediate Similarity 0.7914 NPC99216
Intermediate Similarity 0.7908 NPC473618
Intermediate Similarity 0.7908 NPC478035
Intermediate Similarity 0.7906 NPC474345
Intermediate Similarity 0.7906 NPC108202
Intermediate Similarity 0.7903 NPC259834
Intermediate Similarity 0.7895 NPC137871
Intermediate Similarity 0.7895 NPC9002
Intermediate Similarity 0.7895 NPC473113
Intermediate Similarity 0.7895 NPC257011
Intermediate Similarity 0.7895 NPC288152
Intermediate Similarity 0.7887 NPC473883
Intermediate Similarity 0.7884 NPC473202
Intermediate Similarity 0.788 NPC177742
Intermediate Similarity 0.7869 NPC3449
Intermediate Similarity 0.7865 NPC156635
Intermediate Similarity 0.7861 NPC124155
Intermediate Similarity 0.7861 NPC183672
Intermediate Similarity 0.7861 NPC257566
Intermediate Similarity 0.7857 NPC64755
Intermediate Similarity 0.7857 NPC179947
Intermediate Similarity 0.7849 NPC3629
Intermediate Similarity 0.7846 NPC75574
Intermediate Similarity 0.7846 NPC106700
Intermediate Similarity 0.7842 NPC199079

Drug Structure

External Identifiers

TTD   DNAP001485
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3033521
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  627.23
ALogP  -4.9869
MLogP  3.55
XLogP  -0.741
HDA  10
HBD  5
Rotatable Bonds  14
TPSA  204.3
RO5 Violation  0