Drug Information

Drug ID:  NPD9011
Drug Name:  Gluconic Acid
Molecular Formula:  C6H12O7
Canonical SMILES:  OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
Standard InCHI:  "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1"
Standard InCHIKey:  RGHNJXZEOKUKBD-QTBDOELSSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9011

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC304434
High Similarity 1.0 NPC317790
High Similarity 1.0 NPC277878
High Similarity 1.0 NPC246117
High Similarity 1.0 NPC601874
High Similarity 1.0 NPC607575
High Similarity 0.8696 NPC64239
Intermediate Similarity 0.7826 NPC215862
Intermediate Similarity 0.7826 NPC193778
Intermediate Similarity 0.7826 NPC115685
Intermediate Similarity 0.7826 NPC490505
Remote Similarity 0.6818 NPC141509
Remote Similarity 0.6818 NPC196612
Remote Similarity 0.6818 NPC232680
Remote Similarity 0.6818 NPC303712
Remote Similarity 0.6818 NPC600708
Remote Similarity 0.6818 NPC606288
Remote Similarity 0.6522 NPC328367
Remote Similarity 0.6522 NPC35661
Remote Similarity 0.6522 NPC89161
Remote Similarity 0.6522 NPC499658
Remote Similarity 0.6522 NPC557693
Remote Similarity 0.5926 NPC160207
Remote Similarity 0.5926 NPC216559
Remote Similarity 0.5652 NPC321766
Remote Similarity 0.5556 NPC319863
Remote Similarity 0.5556 NPC73584
Remote Similarity 0.5556 NPC304431
Remote Similarity 0.5517 NPC326913
Remote Similarity 0.5517 NPC326399
Remote Similarity 0.5217 NPC88579
Remote Similarity 0.5217 NPC216980
Remote Similarity 0.5217 NPC319132
Remote Similarity 0.5217 NPC3525
Remote Similarity 0.5172 NPC251550
Remote Similarity 0.5172 NPC280811
Remote Similarity 0.5172 NPC34952
Remote Similarity 0.5172 NPC31412

Drug Structure

External Identifiers

TTD  
DrugBank   DB04304
ChEMBL  
IUPHAR/BPS  
PharmaGKB   PA449770
KEGG Drug  
PubChem CID   0
ChEBI   16154
CAS Number  526-97-6

Drug Properties

Molecular Weight  196.06
ALogP  -2.838
MLogP  1.35
XLogP  -3.739
HDA  7
HBD  6
Rotatable Bonds  11
TPSA  138.45
RO5 Violation  1