Natural Product: NPC172525

Natural Product ID:  NPC172525
Common Name:   9-Deoxygoniopypyrone
IUPAC Name:   (1R,3S,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one
Synonyms:   9-Deoxygoniopypyrone
Molecular Formula:   C13H14O4
Standard InCHIKey:  ZPVLUTBGTWEMGV-AAXDQBDMSA-N
Standard InCHI:  InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1
Canonical SMILES:  O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@@H](O2)c1ccccc1)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 NPC172525 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 NPC172525 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   126233
ChEMBL   CHEMBL505003
ZINC  

Physicochemical Properties

Molecular Weight:  234.09
ALogP:  -1.1603
MLogP:  2.45
XLogP:  2.166
# Rotatable Bonds:  2
Polar Surface Area:  55.76
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  17

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Similar NPs/Drugs