Natural Product: NPC164526

Natural Product ID:  NPC164526
Common Name:   2,4,6-Trimethylbenzaldehyde
IUPAC Name:   2,4,6-trimethylbenzaldehyde
Synonyms:  
Molecular Formula:   C10H12O
Standard InCHIKey:  HIKRJHFHGKZKRI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
Canonical SMILES:  O=Cc1c(C)cc(cc1C)C
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 NPC164526 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 NPC164526 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   10254
ChEMBL   CHEMBL3560744
ZINC  

Physicochemical Properties

Molecular Weight:  148.09
ALogP:  1.7336
MLogP:  2.45
XLogP:  4.049
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  11

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Similar NPs/Drugs