Natural Product (NP) Details
| General Information of the NP (ID: NP9032) | |||||
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| Name |
Allicin
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| 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 | |||||
| Disease | Alveolar echinococcosis [ICD-11: 1F73] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.495
MDCK Permeability
-4.579
PAMPA
- - -
HIA
- - -
Distribution
VDss
0.123
PPB
66%
BBB
+++
Metabolism
CYP1A2 inhibitor
++
CYP1A2 substrate
++
CYP2C19 inhibitor
+++
CYP2C19 substrate
++
CYP2C9 inhibitor
- - -
CYP2C9 substrate
+++
CYP2D6 inhibitor
- - -
CYP2D6 substrate
+++
CYP3A4 inhibitor
+
CYP3A4 substrate
- - -
CYP2B6 inhibitor
+++
CYP2B6 substrate
+++
CYP2C8 inhibitor
+++
HLM Stability
+++
Excretion
CLplasma
10.78
T1/2
2.112
Toxicity
DILI
+++
Rat Oral Acute Toxicity
++
FDAMDD
+++
Respiratory
+++
Human Hepatotoxicity
- -
Ototoxicity
- - -
Drug-induced Nephrotoxicity
- - -
Drug-induced Neurotoxicity
- - -
Hematotoxicity
- - -
Genotoxicity
+++
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C6H10OS2
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| PubChem CID | |||||
| Canonical SMILES |
C=CCSS(=O)CC=C
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| InChI |
1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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| InChIKey |
JDLKFOPOAOFWQN-UHFFFAOYSA-N
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| CAS Number |
CAS 539-86-6
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| Herb ID | |||||
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| 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
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| 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 | ||||
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| Target(s) | Cysteine protease (CYP) | Molecule Info | [3] | |
