Drug Information

Drug ID:  NPD2255
Drug Name:  Dermatan Sulfate
Molecular Formula:  C16H27NO15S
Canonical SMILES:  OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)OC)N=C(O)C
Standard InCHI:  InChI=1S/C16H27NO15S/c1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23/h6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26)/t6-,7-,8-,9-,10+,11-,12+,13-,15-,16-/m1/s1
Standard InCHIKey:  FPJHWYCPAOPVIV-VOZMEZHOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2255

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 0.8273 NPC305261
Intermediate Similarity 0.8218 NPC188453
Intermediate Similarity 0.8218 NPC42320
Intermediate Similarity 0.7835 NPC292345
Intermediate Similarity 0.7717 NPC316807
Intermediate Similarity 0.7426 NPC270005
Intermediate Similarity 0.7426 NPC208537
Intermediate Similarity 0.7282 NPC470283
Intermediate Similarity 0.7033 NPC223174
Intermediate Similarity 0.7033 NPC327753
Intermediate Similarity 0.7033 NPC327486
Remote Similarity 0.6961 NPC470284
Remote Similarity 0.6875 NPC137453
Remote Similarity 0.6832 NPC83839
Remote Similarity 0.6818 NPC227622
Remote Similarity 0.6813 NPC32148
Remote Similarity 0.6637 NPC475918
Remote Similarity 0.6607 NPC221148
Remote Similarity 0.6566 NPC318258
Remote Similarity 0.65 NPC471420
Remote Similarity 0.6465 NPC150557
Remote Similarity 0.6449 NPC328646
Remote Similarity 0.6422 NPC330590
Remote Similarity 0.6413 NPC12040
Remote Similarity 0.6413 NPC76881
Remote Similarity 0.6408 NPC253975
Remote Similarity 0.6408 NPC125253
Remote Similarity 0.6408 NPC476523
Remote Similarity 0.6408 NPC192025
Remote Similarity 0.6374 NPC258690
Remote Similarity 0.6374 NPC317651
Remote Similarity 0.6238 NPC70574
Remote Similarity 0.6226 NPC470282
Remote Similarity 0.6216 NPC160066
Remote Similarity 0.6211 NPC97736
Remote Similarity 0.6211 NPC250619
Remote Similarity 0.6211 NPC50228
Remote Similarity 0.62 NPC314968
Remote Similarity 0.62 NPC314772
Remote Similarity 0.6165 NPC145899
Remote Similarity 0.6146 NPC211428
Remote Similarity 0.6146 NPC241265
Remote Similarity 0.6146 NPC285003
Remote Similarity 0.6142 NPC284651
Remote Similarity 0.6139 NPC98750
Remote Similarity 0.6132 NPC306838
Remote Similarity 0.6117 NPC36927
Remote Similarity 0.6117 NPC271772
Remote Similarity 0.6106 NPC474952
Remote Similarity 0.609 NPC75318
Remote Similarity 0.6075 NPC314007
Remote Similarity 0.6075 NPC314408
Remote Similarity 0.6075 NPC477060
Remote Similarity 0.6075 NPC43850
Remote Similarity 0.6075 NPC123746
Remote Similarity 0.6074 NPC243680
Remote Similarity 0.6074 NPC200788
Remote Similarity 0.6063 NPC325750
Remote Similarity 0.6022 NPC268243
Remote Similarity 0.6019 NPC219340
Remote Similarity 0.6017 NPC59589
Remote Similarity 0.6015 NPC76999
Remote Similarity 0.6 NPC129100
Remote Similarity 0.6 NPC291650
Remote Similarity 0.6 NPC475603
Remote Similarity 0.6 NPC322801
Remote Similarity 0.6 NPC61894
Remote Similarity 0.5985 NPC172365
Remote Similarity 0.5985 NPC210729
Remote Similarity 0.5985 NPC82931
Remote Similarity 0.5984 NPC94319
Remote Similarity 0.5981 NPC313552
Remote Similarity 0.598 NPC473984
Remote Similarity 0.5963 NPC195969
Remote Similarity 0.5963 NPC176381
Remote Similarity 0.5962 NPC315969
Remote Similarity 0.596 NPC169085
Remote Similarity 0.596 NPC206823
Remote Similarity 0.596 NPC163812
Remote Similarity 0.596 NPC225748
Remote Similarity 0.596 NPC9763
Remote Similarity 0.596 NPC39266
Remote Similarity 0.594 NPC119794
Remote Similarity 0.594 NPC73829
Remote Similarity 0.5938 NPC206601
Remote Similarity 0.5934 NPC320032
Remote Similarity 0.5926 NPC214376
Remote Similarity 0.5922 NPC83248
Remote Similarity 0.5922 NPC100204
Remote Similarity 0.5905 NPC263058
Remote Similarity 0.5905 NPC165119
Remote Similarity 0.5896 NPC477072
Remote Similarity 0.5891 NPC313342
Remote Similarity 0.5891 NPC314451
Remote Similarity 0.5891 NPC314512
Remote Similarity 0.5891 NPC313333
Remote Similarity 0.5865 NPC475472
Remote Similarity 0.5857 NPC475892
Remote Similarity 0.5852 NPC280941
Remote Similarity 0.5852 NPC235772
Remote Similarity 0.5851 NPC325773
Remote Similarity 0.5849 NPC155670
Remote Similarity 0.5849 NPC145748
Remote Similarity 0.5849 NPC95478
Remote Similarity 0.5833 NPC477728
Remote Similarity 0.5824 NPC220922
Remote Similarity 0.5818 NPC39290
Remote Similarity 0.5818 NPC159369
Remote Similarity 0.5814 NPC314629
Remote Similarity 0.581 NPC238056
Remote Similarity 0.581 NPC186992
Remote Similarity 0.581 NPC476087
Remote Similarity 0.581 NPC475327
Remote Similarity 0.581 NPC269318
Remote Similarity 0.581 NPC477347
Remote Similarity 0.581 NPC475667
Remote Similarity 0.581 NPC475270
Remote Similarity 0.581 NPC297768
Remote Similarity 0.581 NPC173328
Remote Similarity 0.5809 NPC472430
Remote Similarity 0.5804 NPC315334
Remote Similarity 0.5802 NPC314282
Remote Similarity 0.5798 NPC201128
Remote Similarity 0.5794 NPC227051
Remote Similarity 0.5786 NPC475394
Remote Similarity 0.5786 NPC475584
Remote Similarity 0.5786 NPC475152
Remote Similarity 0.5784 NPC477350
Remote Similarity 0.5778 NPC318142
Remote Similarity 0.5776 NPC315036
Remote Similarity 0.5772 NPC261750
Remote Similarity 0.5772 NPC1111
Remote Similarity 0.5761 NPC322855
Remote Similarity 0.5755 NPC47135
Remote Similarity 0.5748 NPC67917
Remote Similarity 0.5748 NPC314268
Remote Similarity 0.5748 NPC477515
Remote Similarity 0.5748 NPC313802
Remote Similarity 0.5735 NPC472428
Remote Similarity 0.5729 NPC471761
Remote Similarity 0.5729 NPC471760
Remote Similarity 0.5729 NPC190418
Remote Similarity 0.5728 NPC476782
Remote Similarity 0.5728 NPC476781
Remote Similarity 0.5728 NPC476783
Remote Similarity 0.5728 NPC216883
Remote Similarity 0.5714 NPC474299
Remote Similarity 0.5714 NPC474298
Remote Similarity 0.5714 NPC475808
Remote Similarity 0.5714 NPC28348
Remote Similarity 0.5714 NPC316205
Remote Similarity 0.5714 NPC473985
Remote Similarity 0.5714 NPC315387
Remote Similarity 0.5714 NPC6531
Remote Similarity 0.5701 NPC477332
Remote Similarity 0.5701 NPC472352
Remote Similarity 0.5701 NPC60849
Remote Similarity 0.57 NPC477641
Remote Similarity 0.57 NPC185419
Remote Similarity 0.57 NPC320865
Remote Similarity 0.57 NPC477643
Remote Similarity 0.57 NPC184550
Remote Similarity 0.5683 NPC265908
Remote Similarity 0.568 NPC259586
Remote Similarity 0.5676 NPC477729
Remote Similarity 0.5673 NPC281563
Remote Similarity 0.5673 NPC477320
Remote Similarity 0.5673 NPC477325
Remote Similarity 0.5673 NPC109887
Remote Similarity 0.5673 NPC113745
Remote Similarity 0.5673 NPC477329
Remote Similarity 0.5673 NPC477330
Remote Similarity 0.5673 NPC146380
Remote Similarity 0.5673 NPC477328
Remote Similarity 0.5673 NPC477323
Remote Similarity 0.5673 NPC477326
Remote Similarity 0.5673 NPC475425
Remote Similarity 0.5657 NPC477642
Remote Similarity 0.5652 NPC189629
Remote Similarity 0.5649 NPC204639
Remote Similarity 0.5645 NPC60432
Remote Similarity 0.5644 NPC291228
Remote Similarity 0.5644 NPC308096
Remote Similarity 0.5641 NPC56298
Remote Similarity 0.5641 NPC471628
Remote Similarity 0.5641 NPC225978
Remote Similarity 0.5641 NPC271207
Remote Similarity 0.5641 NPC255175
Remote Similarity 0.5641 NPC206711
Remote Similarity 0.5635 NPC30196
Remote Similarity 0.5635 NPC222481
Remote Similarity 0.5635 NPC470621
Remote Similarity 0.5631 NPC472594
Remote Similarity 0.563 NPC316401
Remote Similarity 0.563 NPC139585
Remote Similarity 0.5625 NPC139782
Remote Similarity 0.5625 NPC209047
Remote Similarity 0.5625 NPC242503
Remote Similarity 0.5625 NPC43074
Remote Similarity 0.5625 NPC74672

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  505.11
ALogP  -3.1134
MLogP  1.35
XLogP  -4.359
HDA  16
HBD  6
Rotatable Bonds  18
TPSA  248.71
RO5 Violation  2