Allicin
PubChem CID: 65036
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| Compound Synonyms | Allicin, 539-86-6, Diallyl thiosulfinate, S-allyl prop-2-ene-1-sulfinothioate, Diallyldisulfid-S-oxid, Thio-2-propene-1-sulfinic acid S-allyl ester, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester, Allylthiosulphinic acid allyl ester, DADSO, S-Allyl acrylo-1-sulphinothioate, C6H10OS2, CCRIS 9053, S-allyl 2-propene-1-sulfinothioate, EINECS 208-727-7, UNII-3C39BY17Y6, BRN 1752823, 3-prop-2-enylsulfinylsulfanylprop-1-ene, 2-Propene-1-sulfinothioic acid S-2-propenyl ester, CHEBI:28411, 3C39BY17Y6, 2-Propene-1-sulfinic acid, thio-, S-allyl ester, CHEMBL359965, DTXSID6043707, 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene, 4-04-00-00007 (Beilstein Handbook Reference), S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate, S-2-PROPEN-1-YL 2-PROPENE-1-SULFINOTHIOATE, allimin, diallyl disulfide-oxide, allylthiosulfinate, Allicin kit, 3-allylsulfinylsulfanylprop-1-ene, MFCD00468100, Allicin, tech. grade, Diallyldisulfid-S-oxide, Allicin (not validated), Dianyctrsnlgide, Allisatin, ALLICIN [MI], ALLICIN [WHO-DD], ALLICIN(TECH GRADE), SCHEMBL2920, 2-propene-1-sulfinothioic acid, Allicin (Allyl-S(O)S-Allyl), GTPL2419, DTXCID4023707, 3-allylsulfinylsulfanyl-prop-1-ene, BCP08391, HY-N0315, BDBM50240948, NSC707388, s3860, AKOS006282482, ALLICIN (CONSTITUENT OF GARLIC), CCG-266298, DB11780, FD10435, NSC-707388, AC-34150, XA176305, DB-095732, CS-0008813, NS00032908, NS00115953, ALLICIN (CONSTITUENT OF GARLIC) [DSC], C07600, EN300-217463, S-2-Propenyl 2-propene-1-sulfinothioate, 9CI, Q409641, BRD-A60402836-001-01-0, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI), Diallyl thiosulfinate and Allylthiosulphinic acid allyl ester, Diallyldisulfid-S-oxid, 3-prop-2-enylsulfinylsulfanylprop-1-ene, 208-727-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CCSS=O)CC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiosulfinic acid esters |
| Description | Isolated from garlic (Allium sativum). Nutriceutical Allicin is an organic compound obtained from garlic. It is also obtainable from onions, and other species in the family Alliaceae. It was first isolated and studied in the laboratory by Chester J. Cavallito in 1944. This colourless liquid has a distinctively pungent smell. This compound exhibits antibacterial and anti-fungal properties. Allicin is garlic's defence mechanism against attacks by pests. Allicin is found in many foods, some of which are saskatoon berry, arrowroot, summer savory, and devilfish. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51639, Q8BLA8, O75762, O35433, P07858, P07711, Q95PM0, Q8NER1, P51170, O14746, n.a., Q9BQT8 |
| Iupac Name | 3-prop-2-enylsulfinylsulfanylprop-1-ene |
| Prediction Hob | 1.0 |
| Class | Thiodisulfinates |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT346, NPT214, NPT469, NPT144 |
| Xlogp | 1.3 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDLKFOPOAOFWQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.556 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.503 |
| Synonyms | 2-Propene-1-sulfinic acid, thio-, S-allyl ester, 2-Propene-1-sulfinothioic acid S-2-propenyl ester, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI), Allimin, Allitridi, Allylthiosulfinate, Allylthiosulphinic acid allyl ester, Dadso, Diallyl disulfide-oxide, Diallyl thiosulfinate, Diallyldisulfid-s-oxid, S-2-Propenyl 2-propene-1-sulfinothioate, 9CI, S-allyl 2-propene-1-sulfinothioate, S-Allyl acrylo-1-sulphinothioate, S-allyl prop-2-ene-1-sulfinothioate, S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate, thio-2-propene-1-sulfinic acid S-allyl ester, Thio-2-propene-1-sulfinic acid S-allyl ester, 2-Propene-1-sulfinothioate S-2-propenyl ester, 2-Propene-1-sulphinothioate S-2-propenyl ester, 2-Propene-1-sulphinothioic acid S-2-propenyl ester, Thio-2-propene-1-sulfinate S-allyl ester, Thio-2-propene-1-sulphinate S-allyl ester, Thio-2-propene-1-sulphinic acid S-allyl ester, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9ci), Diallyldisulfid-S-oxid, S-2-Propenyl 2-propene-1-sulfinothioate, 9ci, S-Allyl 2-propene-1-sulfinothioate, S-Allyl prop-2-ene-1-sulfinothioate, S-Prop-2-en-1-yl prop-2-ene-1-sulfinothioate, allicin, diallyl thiosulfinate, diallyl thiosulfinate |
| Substituent Name | Thiodisulfinate, Sulfenyl compound, Sulfinyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSS(C)=O |
| Compound Name | Allicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 162.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3414297999999998 |
| Inchi | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 |
| Smiles | C=CCSS(=O)CC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191 - 7. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1093/jme/tjv016 - 8. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191