Drug Information

Drug ID:  NPD8313
Drug Name:  
Molecular Formula:  C42H38O20
Canonical SMILES:  OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
Standard InCHIKey:  IPQVTOJGNYVQEO-KGFNBKMBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8313

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 NPC170018
High Similarity 1.0 NPC76112
High Similarity 1.0 NPC66820
High Similarity 1.0 NPC92403
High Similarity 0.9302 NPC475352
High Similarity 0.9302 NPC229817
High Similarity 0.9302 NPC473686
High Similarity 0.9302 NPC475220
High Similarity 0.9302 NPC221140
High Similarity 0.929 NPC289876
High Similarity 0.9286 NPC203751
High Similarity 0.9273 NPC178281
High Similarity 0.924 NPC85316
High Similarity 0.924 NPC197357
High Similarity 0.9186 NPC293227
High Similarity 0.9186 NPC473631
High Similarity 0.9186 NPC475662
High Similarity 0.9186 NPC473717
High Similarity 0.9181 NPC58538
High Similarity 0.9176 NPC102053
High Similarity 0.9162 NPC63470
High Similarity 0.9152 NPC101116
High Similarity 0.9152 NPC146837
High Similarity 0.9152 NPC278329
High Similarity 0.9152 NPC212099
High Similarity 0.9133 NPC292706
High Similarity 0.9133 NPC224557
High Similarity 0.9118 NPC307754
High Similarity 0.9118 NPC470667
High Similarity 0.9118 NPC223735
High Similarity 0.908 NPC87583
High Similarity 0.9059 NPC85368
High Similarity 0.9036 NPC187934
High Similarity 0.9036 NPC97637
High Similarity 0.9017 NPC475161
High Similarity 0.9017 NPC477860
High Similarity 0.9006 NPC186800
High Similarity 0.9 NPC315619
High Similarity 0.8994 NPC246274
High Similarity 0.8983 NPC264302
High Similarity 0.8966 NPC476203
High Similarity 0.8953 NPC314489
High Similarity 0.8953 NPC198893
High Similarity 0.8953 NPC232818
High Similarity 0.892 NPC65489
High Similarity 0.8895 NPC3718
High Similarity 0.8869 NPC17432
High Similarity 0.8864 NPC241847
High Similarity 0.8862 NPC132737
High Similarity 0.8855 NPC53139
High Similarity 0.8851 NPC153578
High Similarity 0.8851 NPC299149
High Similarity 0.8851 NPC114257
High Similarity 0.8851 NPC277710
High Similarity 0.8844 NPC475246
High Similarity 0.8844 NPC46958
High Similarity 0.8837 NPC168789
High Similarity 0.8814 NPC105591
High Similarity 0.8807 NPC231254
High Similarity 0.8786 NPC68381
High Similarity 0.878 NPC474534
High Similarity 0.878 NPC474533
High Similarity 0.8764 NPC205721
High Similarity 0.875 NPC132111
High Similarity 0.8735 NPC148323
High Similarity 0.8735 NPC283480
High Similarity 0.8728 NPC199357
High Similarity 0.8727 NPC474621
High Similarity 0.8727 NPC474622
High Similarity 0.8721 NPC280385
High Similarity 0.8721 NPC298778
High Similarity 0.8715 NPC93065
High Similarity 0.8715 NPC472721
High Similarity 0.8715 NPC31208
High Similarity 0.8715 NPC160543
High Similarity 0.8715 NPC472724
High Similarity 0.8715 NPC469652
High Similarity 0.8715 NPC472720
High Similarity 0.8706 NPC99216
High Similarity 0.8701 NPC318119
High Similarity 0.8698 NPC216752
High Similarity 0.8693 NPC470448
High Similarity 0.8693 NPC470452
High Similarity 0.8693 NPC470453
High Similarity 0.8693 NPC164047
High Similarity 0.869 NPC328093
High Similarity 0.8689 NPC174140
High Similarity 0.8683 NPC206641
High Similarity 0.8683 NPC208651
High Similarity 0.8678 NPC474345
High Similarity 0.8678 NPC63105
High Similarity 0.8675 NPC174599
High Similarity 0.8675 NPC192219
High Similarity 0.8675 NPC82190
High Similarity 0.8671 NPC271385
High Similarity 0.8671 NPC5029
High Similarity 0.8671 NPC76128
High Similarity 0.8671 NPC30432
High Similarity 0.8671 NPC111536
High Similarity 0.8671 NPC183441
High Similarity 0.8667 NPC48474
High Similarity 0.8663 NPC222455
High Similarity 0.8663 NPC472133
High Similarity 0.8659 NPC158214
High Similarity 0.8659 NPC240200
High Similarity 0.8659 NPC290289
High Similarity 0.8659 NPC223534
High Similarity 0.8655 NPC475174
High Similarity 0.8644 NPC321916
High Similarity 0.8636 NPC84494
High Similarity 0.8636 NPC275690
High Similarity 0.8636 NPC161609
High Similarity 0.8636 NPC245059
High Similarity 0.8629 NPC176246
High Similarity 0.8626 NPC470196
High Similarity 0.8626 NPC470193
High Similarity 0.8626 NPC470200
High Similarity 0.8626 NPC470197
High Similarity 0.8626 NPC470194
High Similarity 0.8626 NPC316274
High Similarity 0.8626 NPC282474
High Similarity 0.8626 NPC470195
High Similarity 0.8626 NPC470198
High Similarity 0.8621 NPC213052
High Similarity 0.8614 NPC92153
High Similarity 0.8614 NPC209393
High Similarity 0.8614 NPC230439
High Similarity 0.8614 NPC185103
High Similarity 0.8614 NPC205172
High Similarity 0.8614 NPC299761
High Similarity 0.8614 NPC279281
High Similarity 0.8613 NPC472129
High Similarity 0.8613 NPC43434
High Similarity 0.8613 NPC52598
High Similarity 0.8613 NPC76047
High Similarity 0.8611 NPC187632
High Similarity 0.8611 NPC314672
High Similarity 0.8603 NPC260521
High Similarity 0.8603 NPC469649
High Similarity 0.8596 NPC280923
High Similarity 0.8596 NPC478022
High Similarity 0.8596 NPC75574
High Similarity 0.8596 NPC478020
High Similarity 0.8587 NPC131405
High Similarity 0.8579 NPC3474
High Similarity 0.8571 NPC477082
High Similarity 0.8571 NPC473630
High Similarity 0.8571 NPC177742
High Similarity 0.8571 NPC193377
High Similarity 0.8564 NPC97924
High Similarity 0.8564 NPC40078
High Similarity 0.8564 NPC471091
High Similarity 0.8563 NPC3449
High Similarity 0.8563 NPC13989
High Similarity 0.8563 NPC478002
High Similarity 0.8547 NPC261623
High Similarity 0.8547 NPC260504
High Similarity 0.8547 NPC89809
High Similarity 0.8547 NPC112380
High Similarity 0.8547 NPC111490
High Similarity 0.8547 NPC469650
High Similarity 0.8547 NPC473278
High Similarity 0.8539 NPC478001
High Similarity 0.8538 NPC475183
High Similarity 0.8531 NPC179862
High Similarity 0.8523 NPC475233
High Similarity 0.8516 NPC470199
High Similarity 0.8516 NPC314459
High Similarity 0.8514 NPC98583
High Similarity 0.8514 NPC470438
High Similarity 0.8514 NPC65118
High Similarity 0.8514 NPC316539
High Similarity 0.8514 NPC472054
High Similarity 0.8508 NPC201814
High Similarity 0.8506 NPC241874
High Similarity 0.85 NPC179947
Intermediate Similarity 0.8497 NPC249977
Intermediate Similarity 0.8492 NPC167045
Intermediate Similarity 0.8492 NPC114120
Intermediate Similarity 0.8488 NPC472131
Intermediate Similarity 0.8488 NPC472130
Intermediate Similarity 0.8483 NPC469371
Intermediate Similarity 0.8483 NPC8940
Intermediate Similarity 0.848 NPC472876
Intermediate Similarity 0.8475 NPC478000
Intermediate Similarity 0.847 NPC476358
Intermediate Similarity 0.8466 NPC199533
Intermediate Similarity 0.8466 NPC470454
Intermediate Similarity 0.8457 NPC257011
Intermediate Similarity 0.8457 NPC47140
Intermediate Similarity 0.8457 NPC9002
Intermediate Similarity 0.8457 NPC65333
Intermediate Similarity 0.8457 NPC100251
Intermediate Similarity 0.8457 NPC67134
Intermediate Similarity 0.8457 NPC137871
Intermediate Similarity 0.8457 NPC288152
Intermediate Similarity 0.8453 NPC142291
Intermediate Similarity 0.8453 NPC477081
Intermediate Similarity 0.8453 NPC477083
Intermediate Similarity 0.8453 NPC269046

Drug Structure

External Identifiers

TTD   DNAP001633
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   73111
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  862.20
ALogP  -6.3452
MLogP  3.88
XLogP  0.662
HDA  16
HBD  12
Rotatable Bonds  21
TPSA  347.96
RO5 Violation  2