Natural Product: NPC168614

Natural Product ID:  NPC168614
Common Name:   (Z)-Ajoene
IUPAC Name:   (Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Synonyms:   (Z)-Ajoene
Molecular Formula:   C9H14OS3
Standard InCHIKey:  IXELFRRANAOWSF-ALCCZGGFSA-N
Standard InCHI:  InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-
Canonical SMILES:  C=CCSS/C=CCS(=O)CC=C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota HerDing*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1557 Individual Protein Glutathione reductase Homo sapiens Inhibition = 50 % 9986706
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi Inhibition = 40 % 9986706
NPT2 Others Unspecified IC50 = 15500 nM 18774712
NPT2 Others Unspecified IC50 = 25000 nM 22381354

  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 NPC168614 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC204251
0.8571 High Similarity NPC2088
0.8276 Intermediate Similarity NPC46648
0.7857 Intermediate Similarity NPC156018
0.7143 Intermediate Similarity NPC220140
0.7143 Intermediate Similarity NPC184203
0.6897 Remote Similarity NPC142438
0.6486 Remote Similarity NPC277288
0.6333 Remote Similarity NPC476550
0.6207 Remote Similarity NPC476548
0.6207 Remote Similarity NPC326758
0.6 Remote Similarity NPC205586
0.5862 Remote Similarity NPC476549

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC168614 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Structure

External Identifiers

PubChem CID   9881148
ChEMBL   CHEMBL122289
ZINC  

Physicochemical Properties

Molecular Weight:  234.02
ALogP:  2.0566
MLogP:  2.01
XLogP:  1.416
# Rotatable Bonds:  8
Polar Surface Area:  86.88
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  13

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Similar NPs/Drugs