Drug Information

Drug ID:  NPD6214
Drug Name:  
Molecular Formula:  C25H25NO9
Canonical SMILES:  OC1COC(CC1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
Standard InCHI:  InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14?,15?,16-,17?,25-/m0/s1
Standard InCHIKey:  VJZITPJGSQKZMX-HUVCIAIMSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6214

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 0.8703 NPC315351
High Similarity 0.8703 NPC316412
High Similarity 0.861 NPC261012
High Similarity 0.861 NPC109403
High Similarity 0.861 NPC314738
High Similarity 0.8523 NPC478020
High Similarity 0.8523 NPC478022
Intermediate Similarity 0.836 NPC42286
Intermediate Similarity 0.8333 NPC478021
Intermediate Similarity 0.8316 NPC313274
Intermediate Similarity 0.8305 NPC97637
Intermediate Similarity 0.8305 NPC187934
Intermediate Similarity 0.8287 NPC294501
Intermediate Similarity 0.8251 NPC102053
Intermediate Similarity 0.8242 NPC85368
Intermediate Similarity 0.8239 NPC53139
Intermediate Similarity 0.8187 NPC183441
Intermediate Similarity 0.8182 NPC206641
Intermediate Similarity 0.8182 NPC208651
Intermediate Similarity 0.8177 NPC175477
Intermediate Similarity 0.8162 NPC58538
Intermediate Similarity 0.8142 NPC203751
Intermediate Similarity 0.8125 NPC283480
Intermediate Similarity 0.8125 NPC148323
Intermediate Similarity 0.8101 NPC101116
Intermediate Similarity 0.8101 NPC146837
Intermediate Similarity 0.8101 NPC278329
Intermediate Similarity 0.8101 NPC212099
Intermediate Similarity 0.8075 NPC329790
Intermediate Similarity 0.8068 NPC82190
Intermediate Similarity 0.8068 NPC192219
Intermediate Similarity 0.8068 NPC3449
Intermediate Similarity 0.8068 NPC174599
Intermediate Similarity 0.8065 NPC72783
Intermediate Similarity 0.8065 NPC153578
Intermediate Similarity 0.8065 NPC299149
Intermediate Similarity 0.8065 NPC277710
Intermediate Similarity 0.8065 NPC114257
Intermediate Similarity 0.8054 NPC475246
Intermediate Similarity 0.8054 NPC289876
Intermediate Similarity 0.8054 NPC176246
Intermediate Similarity 0.8033 NPC470580
Intermediate Similarity 0.8032 NPC224557
Intermediate Similarity 0.8032 NPC292706
Intermediate Similarity 0.8031 NPC108487
Intermediate Similarity 0.802 NPC315889
Intermediate Similarity 0.8011 NPC205172
Intermediate Similarity 0.8011 NPC178281
Intermediate Similarity 0.8011 NPC209393
Intermediate Similarity 0.8011 NPC478026
Intermediate Similarity 0.8 NPC19056
Intermediate Similarity 0.8 NPC70862
Intermediate Similarity 0.8 NPC3718
Intermediate Similarity 0.8 NPC470583
Intermediate Similarity 0.8 NPC315253
Intermediate Similarity 0.7989 NPC111536
Intermediate Similarity 0.7989 NPC76128
Intermediate Similarity 0.7989 NPC271385
Intermediate Similarity 0.7989 NPC5029
Intermediate Similarity 0.7989 NPC270027
Intermediate Similarity 0.7989 NPC30432
Intermediate Similarity 0.7978 NPC246274
Intermediate Similarity 0.7959 NPC314941
Intermediate Similarity 0.7957 NPC46958
Intermediate Similarity 0.7946 NPC199357
Intermediate Similarity 0.7946 NPC65118
Intermediate Similarity 0.7938 NPC133775
Intermediate Similarity 0.7926 NPC477860
Intermediate Similarity 0.7926 NPC475161
Intermediate Similarity 0.7926 NPC85316
Intermediate Similarity 0.7926 NPC315221
Intermediate Similarity 0.7926 NPC197357
Intermediate Similarity 0.7923 NPC63470
Intermediate Similarity 0.7914 NPC470581
Intermediate Similarity 0.7914 NPC115447
Intermediate Similarity 0.7914 NPC266513
Intermediate Similarity 0.7914 NPC470582
Intermediate Similarity 0.7912 NPC329647
Intermediate Similarity 0.7912 NPC470735
Intermediate Similarity 0.791 NPC474622
Intermediate Similarity 0.791 NPC474621
Intermediate Similarity 0.7903 NPC470667
Intermediate Similarity 0.7903 NPC186800
Intermediate Similarity 0.7903 NPC68381
Intermediate Similarity 0.7901 NPC216752
Intermediate Similarity 0.7895 NPC87583
Intermediate Similarity 0.7892 NPC315619
Intermediate Similarity 0.7884 NPC313452
Intermediate Similarity 0.788 NPC222455
Intermediate Similarity 0.7872 NPC283980
Intermediate Similarity 0.7872 NPC187441
Intermediate Similarity 0.7861 NPC475233
Intermediate Similarity 0.7853 NPC474534
Intermediate Similarity 0.7853 NPC474533
Intermediate Similarity 0.7853 NPC105591
Intermediate Similarity 0.7849 NPC472054
Intermediate Similarity 0.7821 NPC313299
Intermediate Similarity 0.7821 NPC478027
Intermediate Similarity 0.7819 NPC83331
Intermediate Similarity 0.7816 NPC285122
Intermediate Similarity 0.7778 NPC212290
Intermediate Similarity 0.7766 NPC314489
Intermediate Similarity 0.7766 NPC232818
Intermediate Similarity 0.7766 NPC198893
Intermediate Similarity 0.7765 NPC266469
Intermediate Similarity 0.776 NPC17432
Intermediate Similarity 0.7759 NPC170055
Intermediate Similarity 0.7754 NPC98776
Intermediate Similarity 0.7742 NPC298778
Intermediate Similarity 0.773 NPC103633
Intermediate Similarity 0.772 NPC205721
Intermediate Similarity 0.7716 NPC316164
Intermediate Similarity 0.7713 NPC223735
Intermediate Similarity 0.7713 NPC146803
Intermediate Similarity 0.7713 NPC307754
Intermediate Similarity 0.7713 NPC470454
Intermediate Similarity 0.7713 NPC199533
Intermediate Similarity 0.7709 NPC474824
Intermediate Similarity 0.7709 NPC218870
Intermediate Similarity 0.7709 NPC470408
Intermediate Similarity 0.7709 NPC182921
Intermediate Similarity 0.7708 NPC241847
Intermediate Similarity 0.7701 NPC300684
Intermediate Similarity 0.7701 NPC218866
Intermediate Similarity 0.7701 NPC84568
Intermediate Similarity 0.7701 NPC48130
Intermediate Similarity 0.7692 NPC284495
Intermediate Similarity 0.7688 NPC259905
Intermediate Similarity 0.7684 NPC84494
Intermediate Similarity 0.7684 NPC245059
Intermediate Similarity 0.768 NPC314672
Intermediate Similarity 0.768 NPC177742
Intermediate Similarity 0.7676 NPC178851
Intermediate Similarity 0.7672 NPC66820
Intermediate Similarity 0.7672 NPC92403
Intermediate Similarity 0.7672 NPC170018
Intermediate Similarity 0.7672 NPC76112
Intermediate Similarity 0.767 NPC313582
Intermediate Similarity 0.7667 NPC66029
Intermediate Similarity 0.766 NPC213052
Intermediate Similarity 0.7656 NPC252156
Intermediate Similarity 0.765 NPC314946
Intermediate Similarity 0.7644 NPC164047
Intermediate Similarity 0.7644 NPC470448
Intermediate Similarity 0.7644 NPC470453
Intermediate Similarity 0.7644 NPC470452
Intermediate Similarity 0.7634 NPC107009
Intermediate Similarity 0.7624 NPC474861
Intermediate Similarity 0.7622 NPC11608
Intermediate Similarity 0.7622 NPC297404
Intermediate Similarity 0.7619 NPC474345
Intermediate Similarity 0.7604 NPC293227
Intermediate Similarity 0.7604 NPC473717
Intermediate Similarity 0.7604 NPC478001
Intermediate Similarity 0.7604 NPC473631
Intermediate Similarity 0.7604 NPC475662
Intermediate Similarity 0.7554 NPC73148
Intermediate Similarity 0.7541 NPC314795
Intermediate Similarity 0.7527 NPC99216
Intermediate Similarity 0.7526 NPC229817
Intermediate Similarity 0.7526 NPC475220
Intermediate Similarity 0.7526 NPC473686
Intermediate Similarity 0.7526 NPC221140
Intermediate Similarity 0.7526 NPC475352
Intermediate Similarity 0.7526 NPC63105
Intermediate Similarity 0.7525 NPC314596
Intermediate Similarity 0.7514 NPC61594
Intermediate Similarity 0.7514 NPC470331
Intermediate Similarity 0.7514 NPC300540
Intermediate Similarity 0.7514 NPC56735
Intermediate Similarity 0.7513 NPC477836
Intermediate Similarity 0.7513 NPC476203
Intermediate Similarity 0.75 NPC328093
Intermediate Similarity 0.75 NPC137460
Intermediate Similarity 0.75 NPC131405
Intermediate Similarity 0.7488 NPC478048
Intermediate Similarity 0.7487 NPC70441
Intermediate Similarity 0.7487 NPC469419
Intermediate Similarity 0.7486 NPC257309
Intermediate Similarity 0.7486 NPC29552
Intermediate Similarity 0.7473 NPC147596
Intermediate Similarity 0.7472 NPC119767
Intermediate Similarity 0.7462 NPC264302
Intermediate Similarity 0.746 NPC313304
Intermediate Similarity 0.746 NPC105511
Intermediate Similarity 0.746 NPC241874
Intermediate Similarity 0.746 NPC44558
Intermediate Similarity 0.7459 NPC478220
Intermediate Similarity 0.7458 NPC471683
Intermediate Similarity 0.7458 NPC474630
Intermediate Similarity 0.7452 NPC180210
Intermediate Similarity 0.7452 NPC478046
Intermediate Similarity 0.7452 NPC328856
Intermediate Similarity 0.7452 NPC314914
Intermediate Similarity 0.7452 NPC321226
Intermediate Similarity 0.7452 NPC478047
Intermediate Similarity 0.7449 NPC473618
Intermediate Similarity 0.7448 NPC47191
Intermediate Similarity 0.7448 NPC472387
Intermediate Similarity 0.7447 NPC470341

Drug Structure

External Identifiers

TTD   DNCL002562
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   178149
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  483.15
ALogP  -3.6843
MLogP  3.11
XLogP  -0.665
HDA  8
HBD  5
Rotatable Bonds  9
TPSA  176.61
RO5 Violation  0