Natural Product: NPC179933

Natural Product ID:  NPC179933
Common Name:   2-O-Alpha-D-Glucopyranosyl-L-Ascorbic Acid
IUPAC Name:   (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
Synonyms:  
Molecular Formula:   C12H18O11
Standard InCHIKey:  MLSJBGYKDYSOAE-DCWMUDTNSA-N
Standard InCHI:  InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1
Canonical SMILES:  OC[C@@H]([C@H]1OC(=O)C(=C1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC179933 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC179933 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   54693473
ChEMBL   CHEMBL2011961
ZINC  

Physicochemical Properties

Molecular Weight:  338.08
ALogP:  -3.8502
MLogP:  1.57
XLogP:  -2.342
# Rotatable Bonds:  12
Polar Surface Area:  186.37
# H-Bond Aceptor:  11
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  23

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Similar NPs/Drugs