Natural Product: NPC295034

Natural Product ID:  NPC295034
Common Name:   Magnaldehyde
IUPAC Name:   4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde
Synonyms:   Magnaldehyde; Magnaldehyde D
Molecular Formula:   C16H14O3
Standard InCHIKey:  KDWYPRNOEMXUNA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2
Canonical SMILES:  C=CCc1ccc(c(c1)c1cc(C=O)ccc1O)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 NPC295034 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 NPC295034 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   5319189
ChEMBL   CHEMBL550166
ZINC  

Physicochemical Properties

Molecular Weight:  254.09
ALogP:  -0.0843
MLogP:  2.89
XLogP:  3.791
# Rotatable Bonds:  6
Polar Surface Area:  57.53
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  19

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Similar NPs/Drugs