Drug Information

Drug ID:  NPD6003
Drug Name:  
Molecular Formula:  C24H30O5
Canonical SMILES:  CC#CCC(C(/C=C/C1C(O)CC2C1c1cccc(c1O2)CCCC(=O)O)O)C
Standard InCHI:  InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+
Standard InCHIKey:  CTPOHARTNNSRSR-OUKQBFOZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6003

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
Intermediate Similarity 0.8112 NPC475011
Intermediate Similarity 0.8077 NPC73422
Intermediate Similarity 0.8077 NPC310399
Intermediate Similarity 0.8067 NPC66991
Intermediate Similarity 0.8043 NPC81641
Intermediate Similarity 0.8013 NPC209473
Intermediate Similarity 0.8013 NPC329743
Intermediate Similarity 0.8 NPC20360
Intermediate Similarity 0.8 NPC286038
Intermediate Similarity 0.7945 NPC476025
Intermediate Similarity 0.7945 NPC475028
Intermediate Similarity 0.7911 NPC90336
Intermediate Similarity 0.7905 NPC184053
Intermediate Similarity 0.7867 NPC10302
Intermediate Similarity 0.7867 NPC105381
Intermediate Similarity 0.7862 NPC475029
Intermediate Similarity 0.7862 NPC476018
Intermediate Similarity 0.7852 NPC229916
Intermediate Similarity 0.7847 NPC31849
Intermediate Similarity 0.7838 NPC475044
Intermediate Similarity 0.7838 NPC475063
Intermediate Similarity 0.7832 NPC196979
Intermediate Similarity 0.7832 NPC470977
Intermediate Similarity 0.7832 NPC470976
Intermediate Similarity 0.7826 NPC150026
Intermediate Similarity 0.7793 NPC34456
Intermediate Similarity 0.7785 NPC131971
Intermediate Similarity 0.7778 NPC253591
Intermediate Similarity 0.7763 NPC469700
Intermediate Similarity 0.7762 NPC282230
Intermediate Similarity 0.7762 NPC183348
Intermediate Similarity 0.7748 NPC106126
Intermediate Similarity 0.7748 NPC108994
Intermediate Similarity 0.7748 NPC163898
Intermediate Similarity 0.7742 NPC290671
Intermediate Similarity 0.7733 NPC184607
Intermediate Similarity 0.7724 NPC163557
Intermediate Similarity 0.7724 NPC26394
Intermediate Similarity 0.7718 NPC100675
Intermediate Similarity 0.7718 NPC155552
Intermediate Similarity 0.7718 NPC51181
Intermediate Similarity 0.7712 NPC236166
Intermediate Similarity 0.7708 NPC118114
Intermediate Similarity 0.7708 NPC12875
Intermediate Similarity 0.7708 NPC17343
Intermediate Similarity 0.7708 NPC206224
Intermediate Similarity 0.7708 NPC474246
Intermediate Similarity 0.7708 NPC196765
Intermediate Similarity 0.7708 NPC228369
Intermediate Similarity 0.7708 NPC150011
Intermediate Similarity 0.7708 NPC15083
Intermediate Similarity 0.7708 NPC474143
Intermediate Similarity 0.7708 NPC476166
Intermediate Similarity 0.7708 NPC164574
Intermediate Similarity 0.7708 NPC129784
Intermediate Similarity 0.7708 NPC129106
Intermediate Similarity 0.7708 NPC300875
Intermediate Similarity 0.7708 NPC280653
Intermediate Similarity 0.7708 NPC236014
Intermediate Similarity 0.7708 NPC268917
Intermediate Similarity 0.7708 NPC207892
Intermediate Similarity 0.7703 NPC474943
Intermediate Similarity 0.7703 NPC327612
Intermediate Similarity 0.7703 NPC148738
Intermediate Similarity 0.7703 NPC319870
Intermediate Similarity 0.7703 NPC151946
Intermediate Similarity 0.7703 NPC475005
Intermediate Similarity 0.7703 NPC73078
Intermediate Similarity 0.7692 NPC170546
Intermediate Similarity 0.7692 NPC66246
Intermediate Similarity 0.7692 NPC939
Intermediate Similarity 0.7687 NPC26954
Intermediate Similarity 0.7687 NPC38099
Intermediate Similarity 0.7682 NPC472344
Intermediate Similarity 0.7682 NPC476310
Intermediate Similarity 0.7682 NPC476164
Intermediate Similarity 0.7677 NPC474735
Intermediate Similarity 0.7677 NPC261659
Intermediate Similarity 0.7676 NPC469386
Intermediate Similarity 0.7676 NPC473993
Intermediate Similarity 0.7676 NPC121104
Intermediate Similarity 0.7671 NPC204353
Intermediate Similarity 0.7671 NPC50896
Intermediate Similarity 0.7671 NPC326600
Intermediate Similarity 0.7667 NPC470937
Intermediate Similarity 0.766 NPC477213
Intermediate Similarity 0.7655 NPC230219
Intermediate Similarity 0.7655 NPC13005
Intermediate Similarity 0.7655 NPC51262
Intermediate Similarity 0.7655 NPC317601
Intermediate Similarity 0.7655 NPC18842
Intermediate Similarity 0.7655 NPC329427
Intermediate Similarity 0.7655 NPC269421
Intermediate Similarity 0.7655 NPC194277
Intermediate Similarity 0.7651 NPC147379
Intermediate Similarity 0.7651 NPC475045
Intermediate Similarity 0.7651 NPC475012
Intermediate Similarity 0.7639 NPC86774
Intermediate Similarity 0.7639 NPC27187
Intermediate Similarity 0.7639 NPC475880
Intermediate Similarity 0.7639 NPC470225
Intermediate Similarity 0.7639 NPC327457
Intermediate Similarity 0.7639 NPC475102
Intermediate Similarity 0.7636 NPC254071
Intermediate Similarity 0.7636 NPC149502
Intermediate Similarity 0.7636 NPC222665
Intermediate Similarity 0.7636 NPC271755
Intermediate Similarity 0.7635 NPC155963
Intermediate Similarity 0.7632 NPC71739
Intermediate Similarity 0.7632 NPC247221
Intermediate Similarity 0.7632 NPC469385
Intermediate Similarity 0.7632 NPC223185
Intermediate Similarity 0.7632 NPC96216
Intermediate Similarity 0.7632 NPC474939
Intermediate Similarity 0.7632 NPC470909
Intermediate Similarity 0.7622 NPC473744
Intermediate Similarity 0.7619 NPC202729
Intermediate Similarity 0.7613 NPC88886
Intermediate Similarity 0.7613 NPC104172
Intermediate Similarity 0.7609 NPC193193
Intermediate Similarity 0.7609 NPC474874
Intermediate Similarity 0.7606 NPC474476
Intermediate Similarity 0.76 NPC183642
Intermediate Similarity 0.76 NPC310370
Intermediate Similarity 0.76 NPC287286
Intermediate Similarity 0.76 NPC195357
Intermediate Similarity 0.76 NPC152771
Intermediate Similarity 0.7589 NPC474237
Intermediate Similarity 0.7589 NPC89630
Intermediate Similarity 0.7586 NPC181497
Intermediate Similarity 0.7586 NPC271945
Intermediate Similarity 0.7586 NPC233692
Intermediate Similarity 0.7584 NPC211110
Intermediate Similarity 0.7584 NPC279573
Intermediate Similarity 0.7582 NPC118059
Intermediate Similarity 0.7582 NPC133060
Intermediate Similarity 0.7582 NPC470554
Intermediate Similarity 0.7582 NPC288910
Intermediate Similarity 0.7582 NPC212697
Intermediate Similarity 0.7582 NPC3982
Intermediate Similarity 0.758 NPC473236
Intermediate Similarity 0.7568 NPC156502
Intermediate Similarity 0.7568 NPC177160
Intermediate Similarity 0.7568 NPC27721
Intermediate Similarity 0.7568 NPC10737
Intermediate Similarity 0.7568 NPC223616
Intermediate Similarity 0.7568 NPC317045
Intermediate Similarity 0.7568 NPC29799
Intermediate Similarity 0.7568 NPC477939
Intermediate Similarity 0.7568 NPC209985
Intermediate Similarity 0.7568 NPC263367
Intermediate Similarity 0.7568 NPC54743
Intermediate Similarity 0.7568 NPC246177
Intermediate Similarity 0.7566 NPC294432
Intermediate Similarity 0.7566 NPC470556
Intermediate Similarity 0.7566 NPC130206
Intermediate Similarity 0.7564 NPC475379
Intermediate Similarity 0.7564 NPC140133
Intermediate Similarity 0.7564 NPC470908
Intermediate Similarity 0.7562 NPC218818
Intermediate Similarity 0.7556 NPC235250
Intermediate Similarity 0.7554 NPC96423
Intermediate Similarity 0.7552 NPC477211
Intermediate Similarity 0.7552 NPC319422
Intermediate Similarity 0.7552 NPC477214
Intermediate Similarity 0.7552 NPC477212
Intermediate Similarity 0.7551 NPC97834
Intermediate Similarity 0.7551 NPC224475
Intermediate Similarity 0.7551 NPC62366
Intermediate Similarity 0.7551 NPC223008
Intermediate Similarity 0.7551 NPC115335
Intermediate Similarity 0.7551 NPC180716
Intermediate Similarity 0.7551 NPC225696
Intermediate Similarity 0.7551 NPC200154
Intermediate Similarity 0.7551 NPC198154
Intermediate Similarity 0.7551 NPC55149
Intermediate Similarity 0.7551 NPC307412
Intermediate Similarity 0.7551 NPC477210
Intermediate Similarity 0.7551 NPC296915
Intermediate Similarity 0.7551 NPC213173
Intermediate Similarity 0.755 NPC470856
Intermediate Similarity 0.755 NPC307287
Intermediate Similarity 0.7548 NPC161955
Intermediate Similarity 0.7548 NPC146388
Intermediate Similarity 0.7547 NPC469936
Intermediate Similarity 0.7547 NPC109967
Intermediate Similarity 0.7547 NPC129053
Intermediate Similarity 0.7547 NPC321372
Intermediate Similarity 0.7547 NPC474738
Intermediate Similarity 0.7547 NPC474609
Intermediate Similarity 0.7547 NPC165483
Intermediate Similarity 0.7547 NPC78554
Intermediate Similarity 0.7547 NPC475797
Intermediate Similarity 0.7534 NPC470160
Intermediate Similarity 0.7533 NPC221134
Intermediate Similarity 0.7533 NPC312881
Intermediate Similarity 0.7533 NPC71903
Intermediate Similarity 0.7532 NPC73320
Intermediate Similarity 0.7532 NPC470910
Intermediate Similarity 0.7532 NPC470357

Drug Structure

External Identifiers

TTD   DIB013267
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5282428
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  398.21
ALogP  -0.1301
MLogP  3.55
XLogP  3.434
HDA  4
HBD  3
Rotatable Bonds  12
TPSA  86.99
RO5 Violation  0