(Z)-Ajoene
PubChem CID: 9881148
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| Compound Synonyms | (Z)-Ajoene, Ajoene, (Z)-, 92285-00-2, UNII-J9XLK7547H, J9XLK7547H, Disulfide, 2-propenyl (1Z)-3-(2-propenylsulfinyl)-1-propenyl, Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (Z)-, Disulfide, 2-propen-1-yl (1Z)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl, CHEBI:80707, (Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene, trans-Ajoene, 4,5,9-Trithiadodeca-1,6,11-triene 9-oxide, 2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide, CHEMBL122289, SCHEMBL3305767, DTXSID101318564, Allyl 3-allylsulfinyl-1-propenyl disulfide, 4,5,9-Trithia-1,6,11-dodecatriene 9-oxide, C16757, z-4,5,9-trithiadodeca-1,6,11-triene 9-oxide, Q27149741, 2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9CI, 3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CCSS/C=CCS=O)CC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Sulfoxides |
| Description | Isolated from garlic (Allium sativum) extracts. Nutriceutical with anti-cancer props. Ajoene (pronounced /???ho?i?n/) is a chemical compound available from garlic (Allium sativum). The name (and pronunciation) is derived from "ajo", the Spanish word for garlic. It is found as a mixture of two isomers, E-, and Z- 4,5,9-trithiadodeca-1,6,11-triene 9-oxide., Ajoene, an unsaturated disulfide, is formed from the bonding of three allicin molecules. Allicin is a sulfinyl compound that gives garlic its strong odor and flavor. The release of allicin occurs after a garlic clove is crushed or finely chopped. Subsequent formation of ajoene occurs when allicin is dissolved in various solvents including edible oils. Ajoene is also found in garlic extract. Ajoene is most stable and most abundant in macerate of garlic (chopped garlic in edible oil). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00390, P28593, n.a. |
| Iupac Name | (Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene |
| Prediction Hob | 1.0 |
| Class | Sulfoxides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.7 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14OS3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXELFRRANAOWSF-ALCCZGGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.183 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.82 |
| Synonyms | 2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9CI, 2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide, 4,5,9-Trithia-1,6,11-dodecatriene 9-oxide, 4,5,9-Trithiadodeca-1,6,11-triene 9-oxide, Ajoene, trans-, Allyl 3-allylsulfinyl-1-propenyl disulfide, Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, Trans-ajoene, 2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, 9ci, trans-Ajoene, (z)-ajoene |
| Esol Class | Very soluble |
| Functional Groups | C/C=CSSC, C=CC, CS(C)=O |
| Compound Name | (Z)-Ajoene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.021 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.021 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8426481999999997 |
| 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- |
| Smiles | C=CCSS/C=C\CS(=O)CC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfoxides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Allium Azureum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Allium Carolinianum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Allium Consanguineum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Allium Hookeri (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Allium Humile (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Allium Neapolitanum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Allium Przewalskianum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Allium Rhabdotum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Allium Rosenorum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Allium Stipitatum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Allium Stracheyi (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Triticum Sativum (Plant) Rel Props:Reference: