Drug Information

Drug ID:  NPD9004
Drug Name:  
Molecular Formula:  C6H12O6
Canonical SMILES:  OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O
Standard InCHI:  InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1
Standard InCHIKey:  BJHIKXHVCXFQLS-UYFOZJQFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9004

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 NPC172086
High Similarity 1.0 NPC247546
High Similarity 0.8864 NPC259982
High Similarity 0.8864 NPC228782
High Similarity 0.8864 NPC313565
High Similarity 0.8776 NPC277878
High Similarity 0.86 NPC196612
Intermediate Similarity 0.8478 NPC270088
Intermediate Similarity 0.8462 NPC3547
Intermediate Similarity 0.8 NPC320331
Intermediate Similarity 0.7963 NPC293692
Intermediate Similarity 0.7963 NPC220922
Intermediate Similarity 0.7857 NPC320296
Intermediate Similarity 0.7708 NPC38891
Intermediate Similarity 0.7708 NPC242655
Intermediate Similarity 0.7679 NPC323945
Intermediate Similarity 0.7547 NPC19676
Intermediate Similarity 0.7547 NPC323401
Intermediate Similarity 0.7447 NPC35661
Intermediate Similarity 0.7407 NPC6883
Intermediate Similarity 0.7288 NPC317651
Intermediate Similarity 0.7288 NPC258690
Intermediate Similarity 0.7273 NPC66052
Intermediate Similarity 0.7273 NPC325034
Intermediate Similarity 0.7273 NPC192065
Intermediate Similarity 0.7273 NPC293908
Intermediate Similarity 0.7273 NPC86412
Intermediate Similarity 0.7115 NPC46254
Intermediate Similarity 0.7083 NPC100742
Intermediate Similarity 0.7083 NPC192402
Intermediate Similarity 0.7083 NPC121018
Intermediate Similarity 0.7083 NPC97444
Intermediate Similarity 0.7083 NPC19044
Intermediate Similarity 0.7083 NPC24751
Remote Similarity 0.6825 NPC32148
Remote Similarity 0.6792 NPC293378
Remote Similarity 0.661 NPC322855
Remote Similarity 0.6607 NPC65985
Remote Similarity 0.6591 NPC149070
Remote Similarity 0.6591 NPC187058
Remote Similarity 0.6591 NPC182541
Remote Similarity 0.6591 NPC127074
Remote Similarity 0.6591 NPC197207
Remote Similarity 0.6552 NPC198377
Remote Similarity 0.6531 NPC111882
Remote Similarity 0.6531 NPC227707
Remote Similarity 0.6531 NPC99573
Remote Similarity 0.6531 NPC102981
Remote Similarity 0.6531 NPC266553
Remote Similarity 0.6531 NPC88278
Remote Similarity 0.65 NPC17935
Remote Similarity 0.6481 NPC328954
Remote Similarity 0.6441 NPC61567
Remote Similarity 0.6379 NPC68743
Remote Similarity 0.6379 NPC60830
Remote Similarity 0.6333 NPC179624
Remote Similarity 0.6308 NPC57788
Remote Similarity 0.6308 NPC53879
Remote Similarity 0.619 NPC268243
Remote Similarity 0.6154 NPC29721
Remote Similarity 0.6154 NPC319680
Remote Similarity 0.6154 NPC76051
Remote Similarity 0.6154 NPC320240
Remote Similarity 0.6154 NPC70756
Remote Similarity 0.6122 NPC128713
Remote Similarity 0.6066 NPC320032
Remote Similarity 0.6042 NPC159089
Remote Similarity 0.6042 NPC5505
Remote Similarity 0.6038 NPC207656
Remote Similarity 0.6038 NPC107091
Remote Similarity 0.6 NPC200618
Remote Similarity 0.6 NPC131770
Remote Similarity 0.5926 NPC21209
Remote Similarity 0.5926 NPC165846
Remote Similarity 0.5926 NPC289758
Remote Similarity 0.5926 NPC176017
Remote Similarity 0.5926 NPC199857
Remote Similarity 0.5926 NPC73906
Remote Similarity 0.5926 NPC92246
Remote Similarity 0.5926 NPC255377
Remote Similarity 0.5926 NPC69445
Remote Similarity 0.5926 NPC285364
Remote Similarity 0.5918 NPC109026
Remote Similarity 0.5909 NPC301586
Remote Similarity 0.5909 NPC33415
Remote Similarity 0.587 NPC261351
Remote Similarity 0.5833 NPC317203
Remote Similarity 0.5833 NPC168052
Remote Similarity 0.5833 NPC250870
Remote Similarity 0.5833 NPC191084
Remote Similarity 0.5818 NPC314613
Remote Similarity 0.5818 NPC277475
Remote Similarity 0.5818 NPC88638
Remote Similarity 0.5818 NPC230789
Remote Similarity 0.5818 NPC321087
Remote Similarity 0.5818 NPC252918
Remote Similarity 0.5789 NPC90904
Remote Similarity 0.5781 NPC10659
Remote Similarity 0.5778 NPC270334
Remote Similarity 0.5775 NPC125164
Remote Similarity 0.5769 NPC474361
Remote Similarity 0.5741 NPC469781
Remote Similarity 0.5714 NPC14144
Remote Similarity 0.5714 NPC1037
Remote Similarity 0.5714 NPC112363
Remote Similarity 0.5692 NPC88898
Remote Similarity 0.5692 NPC106216
Remote Similarity 0.5692 NPC325773
Remote Similarity 0.569 NPC100096
Remote Similarity 0.5686 NPC316217
Remote Similarity 0.5686 NPC222792
Remote Similarity 0.5682 NPC320326
Remote Similarity 0.5672 NPC241949
Remote Similarity 0.5667 NPC53463
Remote Similarity 0.5667 NPC23155
Remote Similarity 0.5667 NPC320588
Remote Similarity 0.5667 NPC469937
Remote Similarity 0.566 NPC310220
Remote Similarity 0.5658 NPC159714
Remote Similarity 0.5658 NPC221510
Remote Similarity 0.5658 NPC67254
Remote Similarity 0.5625 NPC127142
Remote Similarity 0.5614 NPC157193
Remote Similarity 0.5614 NPC42503
Remote Similarity 0.5614 NPC282143
Remote Similarity 0.5614 NPC82512
Remote Similarity 0.5614 NPC325822
Remote Similarity 0.5614 NPC299781
Remote Similarity 0.5614 NPC61270
Remote Similarity 0.56 NPC317945

Drug Structure

External Identifiers

TTD   DNC003150
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5984
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  180.06
ALogP  -3.0134
MLogP  1.46
XLogP  -3.839
HDA  6
HBD  5
Rotatable Bonds  10
TPSA  118.22
RO5 Violation  0