Natural Product: NPC114242

Natural Product ID:  NPC114242
Common Name:   n.a.
IUPAC Name:  
Synonyms:   4-O-Galloylquinic Acid
Molecular Formula:   C14H16O10
Standard InCHIKey:  OGYBSNRRBNHPNK-FTBFGRRBSA-N
Standard InCHI:  InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
Canonical SMILES:  O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=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 NPC114242 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 NPC114242 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  
ChEMBL   CHEMBL39744
ZINC  

Physicochemical Properties

Molecular Weight:  344.07
ALogP:  -3.0176
MLogP:  1.9
XLogP:  -2.015
# Rotatable Bonds:  11
Polar Surface Area:  184.98
# H-Bond Aceptor:  7
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  24

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Similar NPs/Drugs