Natural Product: NPC156018

Natural Product ID:  NPC156018
Common Name:   Diallyl Sulfide
IUPAC Name:   3-prop-2-enylsulfanylprop-1-ene
Synonyms:   3-Allylsulfanyl-Propene; Diallyl Sulfide; Diallylsulfide
Molecular Formula:   C6H10S
Standard InCHIKey:  UBJVUCKUDDKUJF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Canonical SMILES:  C=CCSCC=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 NPC156018 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 NPC156018 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   11617
ChEMBL   CHEMBL170458
ZINC  

Physicochemical Properties

Molecular Weight:  114.05
ALogP:  2.0288
MLogP:  2.01
XLogP:  2.011
# Rotatable Bonds:  4
Polar Surface Area:  25.3
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

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Similar NPs/Drugs