Drug Information

Drug ID:  NPD887
Drug Name:  Iron saccharate
Molecular Formula:  C12H22O11.5Fe.2Na.4H2O.8O
Canonical SMILES:  OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
Standard InCHI:  InChI=1S/C12H22O11.5Fe.2Na.4H2O.8O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;;;;;;;;;;;;;;;;;;;/h4-11,13-20H,1-3H2;;;;;;;;4*1H2;;;;;;;;/q;5*+3;2*+1;;;;;8*-2/p-1/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;/m1.................../s1
Standard InCHIKey:  FWZTTZUKDVJDCM-CEJAUHOTSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD887

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 NPC130683
High Similarity 1.0 NPC323361
High Similarity 0.9592 NPC326533
High Similarity 0.9388 NPC323574
High Similarity 0.9245 NPC219040
High Similarity 0.9216 NPC58629
High Similarity 0.9216 NPC165198
High Similarity 0.9216 NPC107914
High Similarity 0.9216 NPC246558
High Similarity 0.9216 NPC145112
High Similarity 0.9216 NPC89145
High Similarity 0.9216 NPC67660
High Similarity 0.9216 NPC157514
High Similarity 0.9216 NPC242073
High Similarity 0.9216 NPC269166
High Similarity 0.92 NPC23134
High Similarity 0.92 NPC124963
High Similarity 0.92 NPC233726
High Similarity 0.9074 NPC34877
High Similarity 0.9074 NPC290179
High Similarity 0.9038 NPC303727
High Similarity 0.88 NPC299781
High Similarity 0.88 NPC42503
High Similarity 0.88 NPC157193
High Similarity 0.88 NPC282143
High Similarity 0.88 NPC82512
High Similarity 0.875 NPC472026
High Similarity 0.86 NPC14144
High Similarity 0.8571 NPC69445
High Similarity 0.8571 NPC176017
High Similarity 0.8571 NPC255377
High Similarity 0.8571 NPC73906
High Similarity 0.8571 NPC199857
High Similarity 0.8571 NPC289758
High Similarity 0.8571 NPC21209
High Similarity 0.8571 NPC92246
High Similarity 0.8571 NPC285364
High Similarity 0.8571 NPC165846
High Similarity 0.8545 NPC472025
Intermediate Similarity 0.8448 NPC268243
Intermediate Similarity 0.84 NPC321087
Intermediate Similarity 0.84 NPC252918
Intermediate Similarity 0.84 NPC277475
Intermediate Similarity 0.84 NPC230789
Intermediate Similarity 0.8393 NPC317023
Intermediate Similarity 0.8364 NPC148424
Intermediate Similarity 0.8163 NPC29721
Intermediate Similarity 0.8163 NPC320240
Intermediate Similarity 0.8163 NPC70756
Intermediate Similarity 0.8103 NPC477753
Intermediate Similarity 0.8103 NPC477755
Intermediate Similarity 0.8103 NPC477750
Intermediate Similarity 0.8103 NPC477757
Intermediate Similarity 0.8103 NPC477763
Intermediate Similarity 0.8103 NPC477762
Intermediate Similarity 0.807 NPC320032
Intermediate Similarity 0.807 NPC322855
Intermediate Similarity 0.7959 NPC86191
Intermediate Similarity 0.7959 NPC298699
Intermediate Similarity 0.7959 NPC291502
Intermediate Similarity 0.7959 NPC317182
Intermediate Similarity 0.7959 NPC134252
Intermediate Similarity 0.7959 NPC320189
Intermediate Similarity 0.7959 NPC213159
Intermediate Similarity 0.7931 NPC143326
Intermediate Similarity 0.7818 NPC317626
Intermediate Similarity 0.7818 NPC314821
Intermediate Similarity 0.7818 NPC317501
Intermediate Similarity 0.7797 NPC155457
Intermediate Similarity 0.7705 NPC6848
Intermediate Similarity 0.7581 NPC76881
Intermediate Similarity 0.7581 NPC471761
Intermediate Similarity 0.7581 NPC190418
Intermediate Similarity 0.7581 NPC471760
Intermediate Similarity 0.7581 NPC12040
Intermediate Similarity 0.7581 NPC147292
Intermediate Similarity 0.7551 NPC266553
Intermediate Similarity 0.7541 NPC277570
Intermediate Similarity 0.7541 NPC325773
Intermediate Similarity 0.746 NPC477751
Intermediate Similarity 0.746 NPC477756
Intermediate Similarity 0.746 NPC477752
Intermediate Similarity 0.746 NPC477764
Intermediate Similarity 0.7455 NPC329095
Intermediate Similarity 0.7424 NPC185419
Intermediate Similarity 0.7424 NPC184550
Intermediate Similarity 0.7419 NPC13143
Intermediate Similarity 0.7419 NPC31496
Intermediate Similarity 0.7419 NPC294813
Intermediate Similarity 0.7344 NPC477759
Intermediate Similarity 0.7344 NPC477758
Intermediate Similarity 0.7344 NPC477760
Intermediate Similarity 0.7344 NPC32148
Intermediate Similarity 0.7344 NPC477761
Intermediate Similarity 0.7344 NPC206601
Intermediate Similarity 0.7344 NPC477754
Intermediate Similarity 0.7321 NPC103672
Intermediate Similarity 0.7321 NPC320043
Intermediate Similarity 0.7313 NPC308096
Intermediate Similarity 0.7313 NPC291228
Intermediate Similarity 0.7273 NPC322158
Intermediate Similarity 0.7273 NPC329128
Intermediate Similarity 0.7241 NPC326557
Intermediate Similarity 0.7231 NPC97736
Intermediate Similarity 0.7231 NPC67099
Intermediate Similarity 0.7231 NPC250619
Intermediate Similarity 0.7231 NPC50228
Intermediate Similarity 0.7121 NPC285003
Intermediate Similarity 0.7121 NPC241265
Intermediate Similarity 0.7121 NPC211428
Intermediate Similarity 0.7015 NPC53760
Intermediate Similarity 0.7015 NPC474078
Intermediate Similarity 0.7015 NPC52268
Intermediate Similarity 0.7015 NPC471879
Remote Similarity 0.6812 NPC169085
Remote Similarity 0.6812 NPC248427
Remote Similarity 0.6812 NPC9763
Remote Similarity 0.6812 NPC225748
Remote Similarity 0.6812 NPC39266
Remote Similarity 0.6812 NPC163812
Remote Similarity 0.6812 NPC132938
Remote Similarity 0.6812 NPC206823
Remote Similarity 0.6761 NPC279575
Remote Similarity 0.6727 NPC88638
Remote Similarity 0.6714 NPC166250
Remote Similarity 0.6714 NPC138273
Remote Similarity 0.6712 NPC83248
Remote Similarity 0.6712 NPC100204
Remote Similarity 0.6667 NPC107091
Remote Similarity 0.6667 NPC207656
Remote Similarity 0.6607 NPC112363
Remote Similarity 0.6571 NPC470660
Remote Similarity 0.6571 NPC470659
Remote Similarity 0.6571 NPC55652
Remote Similarity 0.6531 NPC192065
Remote Similarity 0.6531 NPC325034
Remote Similarity 0.6531 NPC86412
Remote Similarity 0.6531 NPC66052
Remote Similarity 0.6531 NPC293908
Remote Similarity 0.6528 NPC477350
Remote Similarity 0.6486 NPC179933
Remote Similarity 0.6486 NPC170595
Remote Similarity 0.6479 NPC472174
Remote Similarity 0.6479 NPC308489
Remote Similarity 0.6479 NPC472173
Remote Similarity 0.6462 NPC258690
Remote Similarity 0.6462 NPC317651
Remote Similarity 0.6447 NPC165119
Remote Similarity 0.6438 NPC476781
Remote Similarity 0.6438 NPC476783
Remote Similarity 0.6438 NPC110813
Remote Similarity 0.6438 NPC188793
Remote Similarity 0.6438 NPC216883
Remote Similarity 0.6438 NPC476782
Remote Similarity 0.64 NPC313405
Remote Similarity 0.6351 NPC477325
Remote Similarity 0.6351 NPC113745
Remote Similarity 0.6351 NPC133377
Remote Similarity 0.6351 NPC281563
Remote Similarity 0.6351 NPC477328
Remote Similarity 0.6351 NPC477330
Remote Similarity 0.6351 NPC475425
Remote Similarity 0.6351 NPC477320
Remote Similarity 0.6351 NPC109887
Remote Similarity 0.6351 NPC150557
Remote Similarity 0.6351 NPC477329
Remote Similarity 0.6351 NPC477323
Remote Similarity 0.6351 NPC477326
Remote Similarity 0.6351 NPC146380
Remote Similarity 0.6351 NPC316807
Remote Similarity 0.6351 NPC272841
Remote Similarity 0.6351 NPC98750
Remote Similarity 0.6327 NPC227267
Remote Similarity 0.6324 NPC179823
Remote Similarity 0.6301 NPC326661
Remote Similarity 0.6301 NPC229655
Remote Similarity 0.6282 NPC288471
Remote Similarity 0.6267 NPC477346
Remote Similarity 0.6267 NPC294748
Remote Similarity 0.6267 NPC85759
Remote Similarity 0.6267 NPC158302
Remote Similarity 0.6267 NPC70574
Remote Similarity 0.6267 NPC318258
Remote Similarity 0.6267 NPC146992
Remote Similarity 0.6267 NPC22742
Remote Similarity 0.6267 NPC477344
Remote Similarity 0.6226 NPC227707
Remote Similarity 0.6226 NPC102981
Remote Similarity 0.6226 NPC99573
Remote Similarity 0.6226 NPC111882
Remote Similarity 0.6226 NPC88278
Remote Similarity 0.6184 NPC127295
Remote Similarity 0.6184 NPC163362
Remote Similarity 0.6184 NPC471420
Remote Similarity 0.6184 NPC267592
Remote Similarity 0.6176 NPC129100
Remote Similarity 0.6176 NPC291650
Remote Similarity 0.6176 NPC322801
Remote Similarity 0.6143 NPC327753
Remote Similarity 0.6143 NPC327486

Drug Structure

External Identifiers

TTD  
DrugBank   DB09146
ChEMBL   CHEMBL1200823
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  8047-67-4

Drug Properties

Molecular Weight  342.12
ALogP  -4.3105
MLogP  1.57
XLogP  -3.277
HDA  11
HBD  8
Rotatable Bonds  13
TPSA  189.53
RO5 Violation  2