Natural Product (NP) Details

General Information of the NP (ID: NP9032)
Name
Allicin
Synonyms
Diallyl thiosulfinate; Diallyldisulfid-S-oxid; Thio-2-propene-1-sulfinic acid S-allyl ester; S-Allyl acrylo-1-sulphinothioate; Allylthiosulphinic acid allyl ester; DADSO; S-allyl prop-2-ene-1-sulfinothioate; diallyl disulfide-oxide; S-allyl 2-propene-1-sulfinothioate; C6H10OS2; CCRIS 9053; EINECS 208-727-7; 2-Propene-1-sulfinothioic acid, S-2-propenyl ester; BRN 1752823; 3-prop-2-enylsulfinylsulfanylprop-1-ene; CHEMBL359965; CHEBI:28411; 3-allylsulfinylsulfanylprop-1-ene; 2-Propene-1-sulfinic acid, thio-, S-; 539-86-6
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Species Origin Allium fistulosum ...     Click to Show/Hide
Allium fistulosum
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Asparagales
Family: Amaryllidaceae
Genus: Allium
Species: Allium fistulosum
Disease Alveolar echinococcosis [ICD-11: 1F73] Investigative [1]
Structure
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2D MOL

3D MOL

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Formula
C6H10OS2
PubChem CID
65036
Canonical SMILES
C=CCSS(=O)CC=C
InChI
1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChIKey
JDLKFOPOAOFWQN-UHFFFAOYSA-N
CAS Number
CAS 539-86-6
Herb ID
HBIN015200
ETMC ID
1696
SymMap ID
SMIT00280
TCMSP ID
MOL008354
TTD Drug ID
D0X9YD
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          5-fluorouracil      Solid tumour/cancer     Click to Show/Hide the Molecular Data of This Drug
                 Augmenting Drug Sensitivity     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Biological
                    Regulation		 Induction Loss of mitochondrial membrane potential
Up-regulation ROS generation
                    In-vitro Model SK-HEP-1 CVCL_0525 Hepatocellular carcinoma Homo sapiens
BEL-7402 CVCL_5492 Human hepatocellular carcinoma Homo sapiens
                    In-vivo Model Male athymic nude mice (4-6-week) were injected subcutaneously into left flank with 1*107 GFP-SK-Hep-1 cells.
                    Experimental
                    Result(s)		 Allicin sensitizes hepatocellular cancer cells to anti-tumor activity of 5-fluorouracil through ROS-mediated mitochondrial pathway.
Target and Pathway
Target(s) Cysteine protease (CYP)  Molecule Info  [3]
References
Reference 1 Evaluation of Allicin Against Alveolar Echinococcosis In Vitro and in a Mouse Model. Acta Parasitol. 2021 Jun 18.
Reference 2 Allicin sensitizes hepatocellular cancer cells to anti-tumor activity of 5-fluorouracil through ROS-mediated mitochondrial pathway. J Pharmacol Sci. 2016 Aug;131(4):233-40.
Reference 3 Allicin and derivates are cysteine protease inhibitors with antiparasitic activity. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5541-3.
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